3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid

C18H20Cl2N8O3 — CID 118574265

IUPAC3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid
SMILESCC(Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1CCCNC(=O)O
InChIInChI=1S/C18H20Cl2N8O3/c1-8(24-14-12(20)13(21)26-17(22)27-14)15-25-10-5-2-4-9(19)11(10)16(29)28(15)7-3-6-23-18(30)31/h2,4-5,8,23H,3,6-7H2,1H3,(H,30,31)(H5,21,22,24,26,27)
InChIKeyAFIACSBARRDYQQ-UHFFFAOYSA-N
MW467.32 g/mol
LogP2.49
Rot. Bonds7

About 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid

3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid (PubChem CID 118574265) has the molecular formula C18H20Cl2N8O3 and a molecular weight of 467.32 g/mol. Its IUPAC name is 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid
PubChem CID118574265
Molecular FormulaC18H20Cl2N8O3
Molecular Weight467.32 g/mol
Exact Mass466.10
IUPAC Name3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid
SMILESCC(Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1CCCNC(=O)O
InChIInChI=1S/C18H20Cl2N8O3/c1-8(24-14-12(20)13(21)26-17(22)27-14)15-25-10-5-2-4-9(19)11(10)16(29)28(15)7-3-6-23-18(30)31/h2,4-5,8,23H,3,6-7H2,1H3,(H,30,31)(H5,21,22,24,26,27)
InChIKeyAFIACSBARRDYQQ-UHFFFAOYSA-N
XLogP2.49
TPSA174.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-diamino-6-[1-[5-chloro-4-oxo-3-[3-(pyrimidin-2-ylamino)propyl]quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573746
2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573963
2,4-diamino-6-[1-[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573804
2-[1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(3-aminopropyl)-5-chloroquinazolin-4-one
CID 118573832
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571622
4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid
CID 118573671
3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
CID 118575288
tert-butyl 4-[5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118572536
tert-butyl N-[3-[5-chloro-2-[(1S)-1-[(3,5-diamino-6-bromopyrazine-2-carbonyl)amino]ethyl]-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118584118
5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573618
3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118573646

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid?
The IUPAC name of 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid (CID 118574265) is 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid.
What is the SMILES notation for 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid?
The canonical SMILES for 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid is CC(Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1CCCNC(=O)O.
What is the InChIKey of 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid?
The InChIKey is AFIACSBARRDYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N8O3/c1-8(24-14-12(20)13(21)26-17(22)27-14)15-25-10-5-2-4-9(19)11(10)16(29)28(15)7-3-6-23-18(30)31/h2,4-5,8,23H,3,6-7H2,1H3,(H,30,31)(H5,21,22,24,26,27).
What are the key properties of 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid?
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid has a molecular weight of 467.32 g/mol, XLogP of 2.49, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid is sourced from PubChem (CID 118574265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).