2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione

C12H8Cl2N4O2 — CID 135437105

IUPAC2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
SMILESO=c1[nH]c(CCl)nc2cc3c(=O)[nH]c(CCl)nc3cc12
InChIInChI=1S/C12H8Cl2N4O2/c13-3-9-15-7-1-5-8(2-6(7)12(20)18-9)16-10(4-14)17-11(5)19/h1-2H,3-4H2,(H,15,18,20)(H,16,17,19)
InChIKeyXWKCSBCMVPBHJY-UHFFFAOYSA-N
MW311.13 g/mol
LogP1.64
Rot. Bonds2

About 2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione

2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione (PubChem CID 135437105) has the molecular formula C12H8Cl2N4O2 and a molecular weight of 311.13 g/mol. Its IUPAC name is 2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione.

Molecular Properties

Compound Name2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
PubChem CID135437105
Molecular FormulaC12H8Cl2N4O2
Molecular Weight311.13 g/mol
Exact Mass310.00
IUPAC Name2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione
SMILESO=c1[nH]c(CCl)nc2cc3c(=O)[nH]c(CCl)nc3cc12
InChIInChI=1S/C12H8Cl2N4O2/c13-3-9-15-7-1-5-8(2-6(7)12(20)18-9)16-10(4-14)17-11(5)19/h1-2H,3-4H2,(H,15,18,20)(H,16,17,19)
InChIKeyXWKCSBCMVPBHJY-UHFFFAOYSA-N
XLogP1.64
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-6-methyl-3H-quinazolin-4-one
CID 135715019
2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 156870440
2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
CID 135932529
2-(chloromethyl)-6-propan-2-yloxy-3H-quinazolin-4-one
CID 156870356
2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one
CID 156870415
6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one
CID 136862960
2-(chloromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one
CID 137264750
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
2-(chloromethyl)-6-fluoro-3H-quinazolin-4-one;methyl 2-amino-5-fluorobenzoate
CID 159028152
2-(chloromethyl)-1H-thieno[3,4-d]imidazole
CID 22065996
ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile
CID 144970383
(7-chloro-6-methyl-4-oxo-3H-quinazolin-2-yl)methyl acetate
CID 135432195

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
The IUPAC name of 2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione (CID 135437105) is 2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione.
What is the SMILES notation for 2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
The canonical SMILES for 2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione is O=c1[nH]c(CCl)nc2cc3c(=O)[nH]c(CCl)nc3cc12.
What is the InChIKey of 2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
The InChIKey is XWKCSBCMVPBHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4O2/c13-3-9-15-7-1-5-8(2-6(7)12(20)18-9)16-10(4-14)17-11(5)19/h1-2H,3-4H2,(H,15,18,20)(H,16,17,19).
What are the key properties of 2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione?
2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione has a molecular weight of 311.13 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(chloromethyl)-3,8-dihydropyrimido[4,5-g]quinazoline-4,9-dione is sourced from PubChem (CID 135437105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).