1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea

C22H25N5O2 — CID 69209910

IUPAC1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea
SMILESCOCC(C)Nc1nccc(N(C(=O)Nc2cccc(C)c2)c2ccccc2)n1
InChIInChI=1S/C22H25N5O2/c1-16-8-7-9-18(14-16)25-22(28)27(19-10-5-4-6-11-19)20-12-13-23-21(26-20)24-17(2)15-29-3/h4-14,17H,15H2,1-3H3,(H,25,28)(H,23,24,26)
InChIKeyKRAWSFGMOQQGCQ-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.60
Rot. Bonds7

About 1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea

1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea (PubChem CID 69209910) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea.

Molecular Properties

Compound Name1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea
PubChem CID69209910
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea
SMILESCOCC(C)Nc1nccc(N(C(=O)Nc2cccc(C)c2)c2ccccc2)n1
InChIInChI=1S/C22H25N5O2/c1-16-8-7-9-18(14-16)25-22(28)27(19-10-5-4-6-11-19)20-12-13-23-21(26-20)24-17(2)15-29-3/h4-14,17H,15H2,1-3H3,(H,25,28)(H,23,24,26)
InChIKeyKRAWSFGMOQQGCQ-UHFFFAOYSA-N
XLogP4.60
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
CID 69210046
1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(4-methylphenyl)-1-phenylurea
CID 69206727
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea
CID 69206748
1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea
CID 69211155
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 69210075
3-(2,3-difluorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 69212396
1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea
CID 11501394
3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
CID 69211139
1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea
CID 11617980
1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea
CID 69208279
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-propylurea
CID 69113269
1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69208100

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea?
The IUPAC name of 1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea (CID 69209910) is 1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea.
What is the SMILES notation for 1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea?
The canonical SMILES for 1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea is COCC(C)Nc1nccc(N(C(=O)Nc2cccc(C)c2)c2ccccc2)n1.
What is the InChIKey of 1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea?
The InChIKey is KRAWSFGMOQQGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16-8-7-9-18(14-16)25-22(28)27(19-10-5-4-6-11-19)20-12-13-23-21(26-20)24-17(2)15-29-3/h4-14,17H,15H2,1-3H3,(H,25,28)(H,23,24,26).
What are the key properties of 1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea?
1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea has a molecular weight of 391.48 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea is sourced from PubChem (CID 69209910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).