1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea

C21H22N6O2 — CID 67616911

IUPAC1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea
SMILESO=C(N(NC1CCOCC1)c1ccncc1)N(c1ccccc1)c1ncccn1
InChIInChI=1S/C21H22N6O2/c28-21(26(18-5-2-1-3-6-18)20-23-11-4-12-24-20)27(19-7-13-22-14-8-19)25-17-9-15-29-16-10-17/h1-8,11-14,17,25H,9-10,15-16H2
InChIKeyJBNPRSAOFVDZSF-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.32
Rot. Bonds5

About 1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea

1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea (PubChem CID 67616911) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea
PubChem CID67616911
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea
SMILESO=C(N(NC1CCOCC1)c1ccncc1)N(c1ccccc1)c1ncccn1
InChIInChI=1S/C21H22N6O2/c28-21(26(18-5-2-1-3-6-18)20-23-11-4-12-24-20)27(19-7-13-22-14-8-19)25-17-9-15-29-16-10-17/h1-8,11-14,17,25H,9-10,15-16H2
InChIKeyJBNPRSAOFVDZSF-UHFFFAOYSA-N
XLogP3.32
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(oxan-4-yl)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea
CID 67616435
1-[4-(oxan-4-ylamino)pyrimidin-2-yl]-1-phenyl-3-pyridin-4-ylurea
CID 67616912
N-[(3S)-oxolan-3-yl]-N-phenylpyridine-2-carboxamide
CID 99835392
2-N-(oxan-4-yl)pyridine-2,3-diamine
CID 43609746
N-(oxolan-3-yl)-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 86780877
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(oxan-4-yl)prop-2-enamide
CID 71890280
N-(oxan-4-yl)-2-phenoxyacetamide
CID 61062946
phenyl N-(oxan-4-yl)carbamate
CID 61067434
N-(3-methyl-2-pyridinyl)-N-phenylacetamide
CID 54093992
N-(oxonan-4-yl)pyridin-4-amine
CID 57144973
2-bromo-N-(oxolan-3-yl)pyridine-3-carboxamide
CID 103839457
2-[[(3S)-oxolan-3-yl]amino]pyridine-3-carboxamide
CID 139960156

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea?
The IUPAC name of 1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea (CID 67616911) is 1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea is O=C(N(NC1CCOCC1)c1ccncc1)N(c1ccccc1)c1ncccn1.
What is the InChIKey of 1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea?
The InChIKey is JBNPRSAOFVDZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c28-21(26(18-5-2-1-3-6-18)20-23-11-4-12-24-20)27(19-7-13-22-14-8-19)25-17-9-15-29-16-10-17/h1-8,11-14,17,25H,9-10,15-16H2.
What are the key properties of 1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea?
1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea has a molecular weight of 390.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea is sourced from PubChem (CID 67616911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).