[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid

C27H34ClN7O6 — CID 87634481

IUPAC[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
SMILESC[C@H]1COCCN1c1cc(CO)nc(-c2ccc(NC(=O)O)cc2)n1.C[C@H]1COCCN1c1cc(CO)nc(Cl)n1
InChIInChI=1S/C17H20N4O4.C10H14ClN3O2/c1-11-10-25-7-6-21(11)15-8-14(9-22)18-16(20-15)12-2-4-13(5-3-12)19-17(23)24;1-7-6-16-3-2-14(7)9-4-8(5-15)12-10(11)13-9/h2-5,8,11,19,22H,6-7,9-10H2,1H3,(H,23,24);4,7,15H,2-3,5-6H2,1H3/t11-;7-/m00/s1
InChIKeyBZBIGLYUEYTFKS-VNZOWGDASA-N
MW588.07 g/mol
LogP2.80
Rot. Bonds6

About [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid

[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid (PubChem CID 87634481) has the molecular formula C27H34ClN7O6 and a molecular weight of 588.07 g/mol. Its IUPAC name is [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
PubChem CID87634481
Molecular FormulaC27H34ClN7O6
Molecular Weight588.07 g/mol
Exact Mass587.23
IUPAC Name[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
SMILESC[C@H]1COCCN1c1cc(CO)nc(-c2ccc(NC(=O)O)cc2)n1.C[C@H]1COCCN1c1cc(CO)nc(Cl)n1
InChIInChI=1S/C17H20N4O4.C10H14ClN3O2/c1-11-10-25-7-6-21(11)15-8-14(9-22)18-16(20-15)12-2-4-13(5-3-12)19-17(23)24;1-7-6-16-3-2-14(7)9-4-8(5-15)12-10(11)13-9/h2-5,8,11,19,22H,6-7,9-10H2,1H3,(H,23,24);4,7,15H,2-3,5-6H2,1H3/t11-;7-/m00/s1
InChIKeyBZBIGLYUEYTFKS-VNZOWGDASA-N
XLogP2.80
TPSA166.29 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.07
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466
3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 59379934
phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
CID 88855484
N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide
CID 59380092
[4-[4-[1-(2-chloro-4-cyanophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68953365
1-[4-[4-(tert-butylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59379978
1-(2-hydroxyethyl)-3-[4-[4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]urea
CID 67382757
3-[4-[4-(cyanomethylsulfonylmethyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 24803174
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427793
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 59380116
1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 57462636
2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide
CID 68861776

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid?
The IUPAC name of [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid (CID 87634481) is [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid.
What is the SMILES notation for [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid?
The canonical SMILES for [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid is C[C@H]1COCCN1c1cc(CO)nc(-c2ccc(NC(=O)O)cc2)n1.C[C@H]1COCCN1c1cc(CO)nc(Cl)n1.
What is the InChIKey of [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid?
The InChIKey is BZBIGLYUEYTFKS-VNZOWGDASA-N. The full InChI is InChI=1S/C17H20N4O4.C10H14ClN3O2/c1-11-10-25-7-6-21(11)15-8-14(9-22)18-16(20-15)12-2-4-13(5-3-12)19-17(23)24;1-7-6-16-3-2-14(7)9-4-8(5-15)12-10(11)13-9/h2-5,8,11,19,22H,6-7,9-10H2,1H3,(H,23,24);4,7,15H,2-3,5-6H2,1H3/t11-;7-/m00/s1.
What are the key properties of [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid?
[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid has a molecular weight of 588.07 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid is sourced from PubChem (CID 87634481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).