4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride

C16H18ClN5O — CID 44531522

IUPAC4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride
SMILESCc1nc2nc(N)nc(N)c2c(C)c1Cc1ccc(O)cc1.Cl
InChIInChI=1S/C16H17N5O.ClH/c1-8-12(7-10-3-5-11(22)6-4-10)9(2)19-15-13(8)14(17)20-16(18)21-15;/h3-6,22H,7H2,1-2H3,(H4,17,18,19,20,21);1H
InChIKeyGSTFDRQUMNFUCN-UHFFFAOYSA-N
MW331.81 g/mol
LogP2.52
Rot. Bonds2

About 4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride

4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride (PubChem CID 44531522) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride
PubChem CID44531522
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride
SMILESCc1nc2nc(N)nc(N)c2c(C)c1Cc1ccc(O)cc1.Cl
InChIInChI=1S/C16H17N5O.ClH/c1-8-12(7-10-3-5-11(22)6-4-10)9(2)19-15-13(8)14(17)20-16(18)21-15;/h3-6,22H,7H2,1-2H3,(H4,17,18,19,20,21);1H
InChIKeyGSTFDRQUMNFUCN-UHFFFAOYSA-N
XLogP2.52
TPSA110.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride?
The IUPAC name of 4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride (CID 44531522) is 4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride.
What is the SMILES notation for 4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride?
The canonical SMILES for 4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride is Cc1nc2nc(N)nc(N)c2c(C)c1Cc1ccc(O)cc1.Cl.
What is the InChIKey of 4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride?
The InChIKey is GSTFDRQUMNFUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O.ClH/c1-8-12(7-10-3-5-11(22)6-4-10)9(2)19-15-13(8)14(17)20-16(18)21-15;/h3-6,22H,7H2,1-2H3,(H4,17,18,19,20,21);1H.
What are the key properties of 4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride?
4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride has a molecular weight of 331.81 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methyl]phenol;hydrochloride is sourced from PubChem (CID 44531522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).