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

C21H22N6O2 — CID 67616912

IUPAC1-[4-(oxan-4-ylamino)pyrimidin-2-yl]-1-phenyl-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)N(c1ccccc1)c1nccc(NC2CCOCC2)n1
InChIInChI=1S/C21H22N6O2/c28-21(25-16-6-11-22-12-7-16)27(18-4-2-1-3-5-18)20-23-13-8-19(26-20)24-17-9-14-29-15-10-17/h1-8,11-13,17H,9-10,14-15H2,(H,22,25,28)(H,23,24,26)
InChIKeyBAICIROYXDMTSQ-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.83
Rot. Bonds5

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

1-[4-(oxan-4-ylamino)pyrimidin-2-yl]-1-phenyl-3-pyridin-4-ylurea (PubChem CID 67616912) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-[4-(oxan-4-ylamino)pyrimidin-2-yl]-1-phenyl-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-(oxan-4-ylamino)pyrimidin-2-yl]-1-phenyl-3-pyridin-4-ylurea
PubChem CID67616912
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name1-[4-(oxan-4-ylamino)pyrimidin-2-yl]-1-phenyl-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)N(c1ccccc1)c1nccc(NC2CCOCC2)n1
InChIInChI=1S/C21H22N6O2/c28-21(25-16-6-11-22-12-7-16)27(18-4-2-1-3-5-18)20-23-13-8-19(26-20)24-17-9-14-29-15-10-17/h1-8,11-13,17H,9-10,14-15H2,(H,22,25,28)(H,23,24,26)
InChIKeyBAICIROYXDMTSQ-UHFFFAOYSA-N
XLogP3.83
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxan-4-ylamino)pyrimidin-2-yl]-1-phenyl-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-(oxan-4-ylamino)pyrimidin-2-yl]-1-phenyl-3-pyridin-4-ylurea (CID 67616912) is 1-[4-(oxan-4-ylamino)pyrimidin-2-yl]-1-phenyl-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-(oxan-4-ylamino)pyrimidin-2-yl]-1-phenyl-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-(oxan-4-ylamino)pyrimidin-2-yl]-1-phenyl-3-pyridin-4-ylurea is O=C(Nc1ccncc1)N(c1ccccc1)c1nccc(NC2CCOCC2)n1.
What is the InChIKey of 1-[4-(oxan-4-ylamino)pyrimidin-2-yl]-1-phenyl-3-pyridin-4-ylurea?
The InChIKey is BAICIROYXDMTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c28-21(25-16-6-11-22-12-7-16)27(18-4-2-1-3-5-18)20-23-13-8-19(26-20)24-17-9-14-29-15-10-17/h1-8,11-13,17H,9-10,14-15H2,(H,22,25,28)(H,23,24,26).
What are the key properties of 1-[4-(oxan-4-ylamino)pyrimidin-2-yl]-1-phenyl-3-pyridin-4-ylurea?
1-[4-(oxan-4-ylamino)pyrimidin-2-yl]-1-phenyl-3-pyridin-4-ylurea has a molecular weight of 390.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxan-4-ylamino)pyrimidin-2-yl]-1-phenyl-3-pyridin-4-ylurea is sourced from PubChem (CID 67616912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).