5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine

C14H13BrClFN4O — CID 59354541

IUPAC5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ncc(Br)c(N[C@H]3CCOC3)n2)cc1Cl
InChIInChI=1S/C14H13BrClFN4O/c15-10-6-18-14(20-8-1-2-12(17)11(16)5-8)21-13(10)19-9-3-4-22-7-9/h1-2,5-6,9H,3-4,7H2,(H2,18,19,20,21)/t9-/m0/s1
InChIKeyWEXWRNFUELRUMC-VIFPVBQESA-N
MW387.64 g/mol
LogP3.98
Rot. Bonds4

About 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine

5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine (PubChem CID 59354541) has the molecular formula C14H13BrClFN4O and a molecular weight of 387.64 g/mol. Its IUPAC name is 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
PubChem CID59354541
Molecular FormulaC14H13BrClFN4O
Molecular Weight387.64 g/mol
Exact Mass385.99
IUPAC Name5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ncc(Br)c(N[C@H]3CCOC3)n2)cc1Cl
InChIInChI=1S/C14H13BrClFN4O/c15-10-6-18-14(20-8-1-2-12(17)11(16)5-8)21-13(10)19-9-3-4-22-7-9/h1-2,5-6,9H,3-4,7H2,(H2,18,19,20,21)/t9-/m0/s1
InChIKeyWEXWRNFUELRUMC-VIFPVBQESA-N
XLogP3.98
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.64
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891201
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 59354508
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3R)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59354437
ethyl 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]prop-2-enoate
CID 91277476
5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80755640
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098
[4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 59353531
N-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-amine
CID 63208281
1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 59354660
N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine
CID 18946137
4-N-(3-chloro-4-fluorophenyl)-7-N-(oxan-4-yl)-2-pyridin-3-ylquinazoline-4,7-diamine
CID 71180955
5-[[4-(oxolan-3-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 68532176

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine (CID 59354541) is 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine is Fc1ccc(Nc2ncc(Br)c(N[C@H]3CCOC3)n2)cc1Cl.
What is the InChIKey of 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is WEXWRNFUELRUMC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13BrClFN4O/c15-10-6-18-14(20-8-1-2-12(17)11(16)5-8)21-13(10)19-9-3-4-22-7-9/h1-2,5-6,9H,3-4,7H2,(H2,18,19,20,21)/t9-/m0/s1.
What are the key properties of 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 387.64 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59354541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).