1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea

C17H22N6O2 — CID 155511126

IUPAC1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(OC)cc3)C2)n1
InChIInChI=1S/C17H22N6O2/c1-18-16-19-9-7-15(22-16)23-10-8-13(11-23)21-17(24)20-12-3-5-14(25-2)6-4-12/h3-7,9,13H,8,10-11H2,1-2H3,(H,18,19,22)(H2,20,21,24)/t13-/m0/s1
InChIKeyRYHFXCAVTJQSKW-ZDUSSCGKSA-N
MW342.40 g/mol
LogP1.93
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea

1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea (PubChem CID 155511126) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
PubChem CID155511126
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(OC)cc3)C2)n1
InChIInChI=1S/C17H22N6O2/c1-18-16-19-9-7-15(22-16)23-10-8-13(11-23)21-17(24)20-12-3-5-14(25-2)6-4-12/h3-7,9,13H,8,10-11H2,1-2H3,(H,18,19,22)(H2,20,21,24)/t13-/m0/s1
InChIKeyRYHFXCAVTJQSKW-ZDUSSCGKSA-N
XLogP1.93
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
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C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 30
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N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 57
CID 5330243

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea (CID 155511126) is 1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea is CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(OC)cc3)C2)n1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The InChIKey is RYHFXCAVTJQSKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-18-16-19-9-7-15(22-16)23-10-8-13(11-23)21-17(24)20-12-3-5-14(25-2)6-4-12/h3-7,9,13H,8,10-11H2,1-2H3,(H,18,19,22)(H2,20,21,24)/t13-/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea has a molecular weight of 342.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 155511126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).