2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine

C15H15ClN6O — CID 90724618

IUPAC2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCOCc1ccc(C)c(Nc2ncnc3c(N)nc(Cl)nc23)c1
InChIInChI=1S/C15H15ClN6O/c1-8-3-4-9(6-23-2)5-10(8)20-14-12-11(18-7-19-14)13(17)22-15(16)21-12/h3-5,7H,6H2,1-2H3,(H2,17,21,22)(H,18,19,20)
InChIKeyNMTVHVUOYLZHQP-UHFFFAOYSA-N
MW330.78 g/mol
LogP2.85
Rot. Bonds4

About 2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine

2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 90724618) has the molecular formula C15H15ClN6O and a molecular weight of 330.78 g/mol. Its IUPAC name is 2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID90724618
Molecular FormulaC15H15ClN6O
Molecular Weight330.78 g/mol
Exact Mass330.10
IUPAC Name2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCOCc1ccc(C)c(Nc2ncnc3c(N)nc(Cl)nc23)c1
InChIInChI=1S/C15H15ClN6O/c1-8-3-4-9(6-23-2)5-10(8)20-14-12-11(18-7-19-14)13(17)22-15(16)21-12/h3-5,7H,6H2,1-2H3,(H2,17,21,22)(H,18,19,20)
InChIKeyNMTVHVUOYLZHQP-UHFFFAOYSA-N
XLogP2.85
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine (CID 90724618) is 2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine is COCc1ccc(C)c(Nc2ncnc3c(N)nc(Cl)nc23)c1.
What is the InChIKey of 2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is NMTVHVUOYLZHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O/c1-8-3-4-9(6-23-2)5-10(8)20-14-12-11(18-7-19-14)13(17)22-15(16)21-12/h3-5,7H,6H2,1-2H3,(H2,17,21,22)(H,18,19,20).
What are the key properties of 2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine?
2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 330.78 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-N-[5-(methoxymethyl)-2-methylphenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 90724618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).