4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one

C19H20F3N5O — CID 167432594

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N(C)C)c(=O)cc2n1
InChIInChI=1S/C19H20F3N5O/c1-10(12-6-5-7-13(17(12)20)18(21)22)23-19-14-9-27(26(3)4)16(28)8-15(14)24-11(2)25-19/h5-10,18H,1-4H3,(H,23,24,25)/t10-/m1/s1
InChIKeyBZKZRYUCLSHHOK-SNVBAGLBSA-N
MW391.40 g/mol
LogP3.55
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 167432594) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID167432594
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N(C)C)c(=O)cc2n1
InChIInChI=1S/C19H20F3N5O/c1-10(12-6-5-7-13(17(12)20)18(21)22)23-19-14-9-27(26(3)4)16(28)8-15(14)24-11(2)25-19/h5-10,18H,1-4H3,(H,23,24,25)/t10-/m1/s1
InChIKeyBZKZRYUCLSHHOK-SNVBAGLBSA-N
XLogP3.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 167432594) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N(C)C)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is BZKZRYUCLSHHOK-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-10(12-6-5-7-13(17(12)20)18(21)22)23-19-14-9-27(26(3)4)16(28)8-15(14)24-11(2)25-19/h5-10,18H,1-4H3,(H,23,24,25)/t10-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 391.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(dimethylamino)-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 167432594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).