1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

C16H19ClN4O2 — CID 16764332

IUPAC1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1c(Cl)cccc1-n1c2c(c(=O)[nH]c1=O)CN(C(C)C)CN2
InChIInChI=1S/C16H19ClN4O2/c1-9(2)20-7-11-14(18-8-20)21(16(23)19-15(11)22)13-6-4-5-12(17)10(13)3/h4-6,9,18H,7-8H2,1-3H3,(H,19,22,23)
InChIKeyCBXICZDPDXUBGC-UHFFFAOYSA-N
MW334.81 g/mol
LogP2.08
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16764332) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16764332
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1c(Cl)cccc1-n1c2c(c(=O)[nH]c1=O)CN(C(C)C)CN2
InChIInChI=1S/C16H19ClN4O2/c1-9(2)20-7-11-14(18-8-20)21(16(23)19-15(11)22)13-6-4-5-12(17)10(13)3/h4-6,9,18H,7-8H2,1-3H3,(H,19,22,23)
InChIKeyCBXICZDPDXUBGC-UHFFFAOYSA-N
XLogP2.08
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 16764332) is 1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1c(Cl)cccc1-n1c2c(c(=O)[nH]c1=O)CN(C(C)C)CN2.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is CBXICZDPDXUBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-9(2)20-7-11-14(18-8-20)21(16(23)19-15(11)22)13-6-4-5-12(17)10(13)3/h4-6,9,18H,7-8H2,1-3H3,(H,19,22,23).
What are the key properties of 1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 334.81 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16764332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).