5-bromo-2-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine

C15H15BrF2N4O — CID 99635271

IUPAC5-bromo-2-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(N[C@H]2CCO[C@@H]2c2ccc(F)c(F)c2)ncc1Br
InChIInChI=1S/C15H15BrF2N4O/c1-19-14-9(16)7-20-15(22-14)21-12-4-5-23-13(12)8-2-3-10(17)11(18)6-8/h2-3,6-7,12-13H,4-5H2,1H3,(H2,19,20,21,22)/t12-,13+/m0/s1
InChIKeySWJFPPIABMMIBP-QWHCGFSZSA-N
MW385.21 g/mol
LogP3.50
Rot. Bonds4

About 5-bromo-2-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine

5-bromo-2-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 99635271) has the molecular formula C15H15BrF2N4O and a molecular weight of 385.21 g/mol. Its IUPAC name is 5-bromo-2-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID99635271
Molecular FormulaC15H15BrF2N4O
Molecular Weight385.21 g/mol
Exact Mass384.04
IUPAC Name5-bromo-2-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(N[C@H]2CCO[C@@H]2c2ccc(F)c(F)c2)ncc1Br
InChIInChI=1S/C15H15BrF2N4O/c1-19-14-9(16)7-20-15(22-14)21-12-4-5-23-13(12)8-2-3-10(17)11(18)6-8/h2-3,6-7,12-13H,4-5H2,1H3,(H2,19,20,21,22)/t12-,13+/m0/s1
InChIKeySWJFPPIABMMIBP-QWHCGFSZSA-N
XLogP3.50
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine (CID 99635271) is 5-bromo-2-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine is CNc1nc(N[C@H]2CCO[C@@H]2c2ccc(F)c(F)c2)ncc1Br.
What is the InChIKey of 5-bromo-2-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is SWJFPPIABMMIBP-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H15BrF2N4O/c1-19-14-9(16)7-20-15(22-14)21-12-4-5-23-13(12)8-2-3-10(17)11(18)6-8/h2-3,6-7,12-13H,4-5H2,1H3,(H2,19,20,21,22)/t12-,13+/m0/s1.
What are the key properties of 5-bromo-2-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine?
5-bromo-2-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 385.21 g/mol, XLogP of 3.50, 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-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 99635271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).