4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide

C19H20FN5O — CID 56651604

IUPAC4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide
SMILESCNC[C@@H](Nc1nc(C)nc2c(C(N)=O)cccc12)c1cccc(F)c1
InChIInChI=1S/C19H20FN5O/c1-11-23-17-14(18(21)26)7-4-8-15(17)19(24-11)25-16(10-22-2)12-5-3-6-13(20)9-12/h3-9,16,22H,10H2,1-2H3,(H2,21,26)(H,23,24,25)/t16-/m1/s1
InChIKeyDSLKQMBMFBKGRK-MRXNPFEDSA-N
MW353.40 g/mol
LogP2.55
Rot. Bonds6

About 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide

4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide (PubChem CID 56651604) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide
PubChem CID56651604
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide
SMILESCNC[C@@H](Nc1nc(C)nc2c(C(N)=O)cccc12)c1cccc(F)c1
InChIInChI=1S/C19H20FN5O/c1-11-23-17-14(18(21)26)7-4-8-15(17)19(24-11)25-16(10-22-2)12-5-3-6-13(20)9-12/h3-9,16,22H,10H2,1-2H3,(H2,21,26)(H,23,24,25)/t16-/m1/s1
InChIKeyDSLKQMBMFBKGRK-MRXNPFEDSA-N
XLogP2.55
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide?
The IUPAC name of 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide (CID 56651604) is 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide is CNC[C@@H](Nc1nc(C)nc2c(C(N)=O)cccc12)c1cccc(F)c1.
What is the InChIKey of 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide?
The InChIKey is DSLKQMBMFBKGRK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-11-23-17-14(18(21)26)7-4-8-15(17)19(24-11)25-16(10-22-2)12-5-3-6-13(20)9-12/h3-9,16,22H,10H2,1-2H3,(H2,21,26)(H,23,24,25)/t16-/m1/s1.
What are the key properties of 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide?
4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]-2-methylquinazoline-8-carboxamide is sourced from PubChem (CID 56651604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).