1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea

C21H22N6O3 — CID 67317457

IUPAC1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea
SMILESCOc1cnc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C21H22N6O3/c1-29-18-14-23-19(26-20(18)27-9-11-30-12-10-27)15-4-6-16(7-5-15)24-21(28)25-17-3-2-8-22-13-17/h2-8,13-14H,9-12H2,1H3,(H2,24,25,28)
InChIKeyPCDUSRNKZPAMJT-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.03
Rot. Bonds5

About 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea

1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea (PubChem CID 67317457) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea
PubChem CID67317457
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea
SMILESCOc1cnc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C21H22N6O3/c1-29-18-14-23-19(26-20(18)27-9-11-30-12-10-27)15-4-6-16(7-5-15)24-21(28)25-17-3-2-8-22-13-17/h2-8,13-14H,9-12H2,1H3,(H2,24,25,28)
InChIKeyPCDUSRNKZPAMJT-UHFFFAOYSA-N
XLogP3.03
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea (CID 67317457) is 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea is COc1cnc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea?
The InChIKey is PCDUSRNKZPAMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-29-18-14-23-19(26-20(18)27-9-11-30-12-10-27)15-4-6-16(7-5-15)24-21(28)25-17-3-2-8-22-13-17/h2-8,13-14H,9-12H2,1H3,(H2,24,25,28).
What are the key properties of 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea?
1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea has a molecular weight of 406.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 67317457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).