5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

C15H15BrClFN4O — CID 59354508

IUPAC5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ncc(Br)c(NCC3CCCO3)n2)cc1Cl
InChIInChI=1S/C15H15BrClFN4O/c16-11-8-20-15(21-9-3-4-13(18)12(17)6-9)22-14(11)19-7-10-2-1-5-23-10/h3-4,6,8,10H,1-2,5,7H2,(H2,19,20,21,22)
InChIKeyQBWRVYLGHGUSMI-UHFFFAOYSA-N
MW401.67 g/mol
LogP4.37
Rot. Bonds5

About 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 59354508) has the molecular formula C15H15BrClFN4O and a molecular weight of 401.67 g/mol. Its IUPAC name is 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID59354508
Molecular FormulaC15H15BrClFN4O
Molecular Weight401.67 g/mol
Exact Mass400.01
IUPAC Name5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ncc(Br)c(NCC3CCCO3)n2)cc1Cl
InChIInChI=1S/C15H15BrClFN4O/c16-11-8-20-15(21-9-3-4-13(18)12(17)6-9)22-14(11)19-7-10-2-1-5-23-10/h3-4,6,8,10H,1-2,5,7H2,(H2,19,20,21,22)
InChIKeyQBWRVYLGHGUSMI-UHFFFAOYSA-N
XLogP4.37
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.67
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 59354541
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870104
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098
N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54809567
1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 59354660
5-bromo-N-(3-fluoro-4-methylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 159841974
5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80755640
5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 162732560
3-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 78925566
2-N-(3-chloro-4-methylphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 56729090
[5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol
CID 162732612
2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886769

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (CID 59354508) is 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is Fc1ccc(Nc2ncc(Br)c(NCC3CCCO3)n2)cc1Cl.
What is the InChIKey of 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is QBWRVYLGHGUSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClFN4O/c16-11-8-20-15(21-9-3-4-13(18)12(17)6-9)22-14(11)19-7-10-2-1-5-23-10/h3-4,6,8,10H,1-2,5,7H2,(H2,19,20,21,22).
What are the key properties of 5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 401.67 g/mol, XLogP of 4.37, 5 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-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59354508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).