1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea

C28H34N6O3 — CID 70305425

IUPAC1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea
SMILESCN1CCC(OCc2cc(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C28H34N6O3/c1-33-13-11-25(12-14-33)37-20-24-19-26(34-15-17-36-18-16-34)32-27(29-24)21-7-9-23(10-8-21)31-28(35)30-22-5-3-2-4-6-22/h2-10,19,25H,11-18,20H2,1H3,(H2,30,31,35)
InChIKeyOEJHNFKWLHZQDO-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.24
Rot. Bonds7

About 1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea

1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea (PubChem CID 70305425) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea
PubChem CID70305425
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea
SMILESCN1CCC(OCc2cc(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C28H34N6O3/c1-33-13-11-25(12-14-33)37-20-24-19-26(34-15-17-36-18-16-34)32-27(29-24)21-7-9-23(10-8-21)31-28(35)30-22-5-3-2-4-6-22/h2-10,19,25H,11-18,20H2,1H3,(H2,30,31,35)
InChIKeyOEJHNFKWLHZQDO-UHFFFAOYSA-N
XLogP4.24
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea with MolForge

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Related Compounds

N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
CID 70302898
2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 143633351
1-cyclopropyl-3-[4-[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633036
1-[4-[4-(cyclopropylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 143633302
1-tert-butyl-3-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143633340
[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium
CID 143633058
1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 143633200
[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
CID 143633229
2-methylsulfonyl-N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 25168049
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 59379905
1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 59379875
2-cyano-N-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 143742096

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea (CID 70305425) is 1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea is CN1CCC(OCc2cc(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)n2)CC1.
What is the InChIKey of 1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea?
The InChIKey is OEJHNFKWLHZQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-33-13-11-25(12-14-33)37-20-24-19-26(34-15-17-36-18-16-34)32-27(29-24)21-7-9-23(10-8-21)31-28(35)30-22-5-3-2-4-6-22/h2-10,19,25H,11-18,20H2,1H3,(H2,30,31,35).
What are the key properties of 1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea?
1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea has a molecular weight of 502.62 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(1-methylpiperidin-4-yl)oxymethyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 70305425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).