1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea

C21H20F2N6O — CID 44525931

IUPAC1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C21H20F2N6O/c22-14-5-7-15(8-6-14)25-20-24-11-9-19(28-20)29-12-10-16(13-29)26-21(30)27-18-4-2-1-3-17(18)23/h1-9,11,16H,10,12-13H2,(H,24,25,28)(H2,26,27,30)
InChIKeyRMBFAILNXRLAAX-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.90
Rot. Bonds5

About 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea

1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea (PubChem CID 44525931) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea
PubChem CID44525931
Molecular FormulaC21H20F2N6O
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C21H20F2N6O/c22-14-5-7-15(8-6-14)25-20-24-11-9-19(28-20)29-12-10-16(13-29)26-21(30)27-18-4-2-1-3-17(18)23/h1-9,11,16H,10,12-13H2,(H,24,25,28)(H2,26,27,30)
InChIKeyRMBFAILNXRLAAX-UHFFFAOYSA-N
XLogP3.90
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-Difluorophenyl)-4-(2-pyridinyl)-1-piperazineacetamide
CID 3547487
2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 948954
N-(1-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)azetidin-3-yl)acetamide
CID 44578692
N-((R)-1-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)pyrrolidin-3-yl)acetamide
CID 44578693
5-fluoro-2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 667926
5-fluoro-N,N'-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 45
CID 5330231
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 46
CID 5330232
Pyrido[2,3-d]pyrimidin-7-one 19
CID 5330346
Pyrido[2,3-d]pyrimidin-7-one 27
CID 5330354
N-phenyl-2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinamine
CID 1478450
2-[4-(4-Acetylpiperazin-1-yl)anilino]-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidine
CID 11316094

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea (CID 44525931) is 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea is O=C(Nc1ccccc1F)NC1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1.
What is the InChIKey of 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea?
The InChIKey is RMBFAILNXRLAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O/c22-14-5-7-15(8-6-14)25-20-24-11-9-19(28-20)29-12-10-16(13-29)26-21(30)27-18-4-2-1-3-17(18)23/h1-9,11,16H,10,12-13H2,(H,24,25,28)(H2,26,27,30).
What are the key properties of 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea?
1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea has a molecular weight of 410.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 44525931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).