2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine

C19H19FN8O — CID 45275469

IUPAC2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine
SMILESCOc1ccc2c(Nc3cn(C)cn3)nc(N[C@@H](C)c3ncc(F)cn3)nc2c1
InChIInChI=1S/C19H19FN8O/c1-11(17-21-7-12(20)8-22-17)24-19-25-15-6-13(29-3)4-5-14(15)18(27-19)26-16-9-28(2)10-23-16/h4-11H,1-3H3,(H2,24,25,26,27)/t11-/m0/s1
InChIKeyXIUNXTXIMGZQFU-NSHDSACASA-N
MW394.41 g/mol
LogP3.22
Rot. Bonds6

About 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine (PubChem CID 45275469) has the molecular formula C19H19FN8O and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine
PubChem CID45275469
Molecular FormulaC19H19FN8O
Molecular Weight394.41 g/mol
Exact Mass394.17
IUPAC Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine
SMILESCOc1ccc2c(Nc3cn(C)cn3)nc(N[C@@H](C)c3ncc(F)cn3)nc2c1
InChIInChI=1S/C19H19FN8O/c1-11(17-21-7-12(20)8-22-17)24-19-25-15-6-13(29-3)4-5-14(15)18(27-19)26-16-9-28(2)10-23-16/h4-11H,1-3H3,(H2,24,25,26,27)/t11-/m0/s1
InChIKeyXIUNXTXIMGZQFU-NSHDSACASA-N
XLogP3.22
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine (CID 45275469) is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine is COc1ccc2c(Nc3cn(C)cn3)nc(N[C@@H](C)c3ncc(F)cn3)nc2c1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine?
The InChIKey is XIUNXTXIMGZQFU-NSHDSACASA-N. The full InChI is InChI=1S/C19H19FN8O/c1-11(17-21-7-12(20)8-22-17)24-19-25-15-6-13(29-3)4-5-14(15)18(27-19)26-16-9-28(2)10-23-16/h4-11H,1-3H3,(H2,24,25,26,27)/t11-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine?
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine has a molecular weight of 394.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine is sourced from PubChem (CID 45275469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).