2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C19H19ClN8O2 — CID 118574321

IUPAC2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1C1CC(O)C1
InChIInChI=1S/C19H19ClN8O2/c1-8(24-16-11(7-21)15(22)26-19(23)27-16)17-25-13-4-2-3-12(20)14(13)18(30)28(17)9-5-10(29)6-9/h2-4,8-10,29H,5-6H2,1H3,(H5,22,23,24,26,27)/t8-,9?,10?/m0/s1
InChIKeyPQANOGPKBULQEK-IDKOKCKLSA-N
MW426.87 g/mol
LogP1.74
Rot. Bonds4

About 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118574321) has the molecular formula C19H19ClN8O2 and a molecular weight of 426.87 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118574321
Molecular FormulaC19H19ClN8O2
Molecular Weight426.87 g/mol
Exact Mass426.13
IUPAC Name2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1C1CC(O)C1
InChIInChI=1S/C19H19ClN8O2/c1-8(24-16-11(7-21)15(22)26-19(23)27-16)17-25-13-4-2-3-12(20)14(13)18(30)28(17)9-5-10(29)6-9/h2-4,8-10,29H,5-6H2,1H3,(H5,22,23,24,26,27)/t8-,9?,10?/m0/s1
InChIKeyPQANOGPKBULQEK-IDKOKCKLSA-N
XLogP1.74
TPSA168.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 118574321) is 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1C1CC(O)C1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is PQANOGPKBULQEK-IDKOKCKLSA-N. The full InChI is InChI=1S/C19H19ClN8O2/c1-8(24-16-11(7-21)15(22)26-19(23)27-16)17-25-13-4-2-3-12(20)14(13)18(30)28(17)9-5-10(29)6-9/h2-4,8-10,29H,5-6H2,1H3,(H5,22,23,24,26,27)/t8-,9?,10?/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 426.87 g/mol, XLogP of 1.74, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-hydroxycyclobutyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118574321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).