(3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine

C20H25N5O4 — CID 68761442

IUPAC(3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine
SMILESC[C@@H]1COCCN1c1cc(N2CCOC[C@H]2C)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H25N5O4/c1-14-12-28-9-7-23(14)18-11-19(24-8-10-29-13-15(24)2)22-20(21-18)16-3-5-17(6-4-16)25(26)27/h3-6,11,14-15H,7-10,12-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyPTZBUCVCARMCRO-HUUCEWRRSA-N
MW399.45 g/mol
LogP2.50
Rot. Bonds4

About (3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine

(3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine (PubChem CID 68761442) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine
PubChem CID68761442
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name(3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine
SMILESC[C@@H]1COCCN1c1cc(N2CCOC[C@H]2C)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H25N5O4/c1-14-12-28-9-7-23(14)18-11-19(24-8-10-29-13-15(24)2)22-20(21-18)16-3-5-17(6-4-16)25(26)27/h3-6,11,14-15H,7-10,12-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyPTZBUCVCARMCRO-HUUCEWRRSA-N
XLogP2.50
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[6-(ethylsulfonylmethyl)-2-phenylpyrimidin-4-yl]-3-methylmorpholine
CID 141203713
4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
CID 59380128
2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile
CID 141203733
N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide
CID 76935210
6-(3-methylmorpholin-4-yl)pyridine-2,3-diamine
CID 79826016
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
[4-(6-chloro-4-nitro-2-pyridinyl)morpholin-3-yl]methanol
CID 114070875
[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
1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023
(3R)-3-methyl-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]morpholine
CID 95629224
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea
CID 87544958
6-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]-1H-indole-3-carbonitrile
CID 59477191

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine (CID 68761442) is (3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine is C[C@@H]1COCCN1c1cc(N2CCOC[C@H]2C)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine?
The InChIKey is PTZBUCVCARMCRO-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-14-12-28-9-7-23(14)18-11-19(24-8-10-29-13-15(24)2)22-20(21-18)16-3-5-17(6-4-16)25(26)27/h3-6,11,14-15H,7-10,12-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine?
(3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine has a molecular weight of 399.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(4-nitrophenyl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 68761442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).