4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol

C12H12ClN5O — CID 2842121

IUPAC4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESCC(=NNc1nc(N)cc(Cl)n1)c1ccc(O)cc1
InChIInChI=1S/C12H12ClN5O/c1-7(8-2-4-9(19)5-3-8)17-18-12-15-10(13)6-11(14)16-12/h2-6,19H,1H3,(H3,14,15,16,18)
InChIKeyDKRJKRPKGQHNBQ-UHFFFAOYSA-N
MW277.72 g/mol
LogP2.25
Rot. Bonds3

About 4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol

4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol (PubChem CID 2842121) has the molecular formula C12H12ClN5O and a molecular weight of 277.72 g/mol. Its IUPAC name is 4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol
PubChem CID2842121
Molecular FormulaC12H12ClN5O
Molecular Weight277.72 g/mol
Exact Mass277.07
IUPAC Name4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESCC(=NNc1nc(N)cc(Cl)n1)c1ccc(O)cc1
InChIInChI=1S/C12H12ClN5O/c1-7(8-2-4-9(19)5-3-8)17-18-12-15-10(13)6-11(14)16-12/h2-6,19H,1H3,(H3,14,15,16,18)
InChIKeyDKRJKRPKGQHNBQ-UHFFFAOYSA-N
XLogP2.25
TPSA96.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol (CID 2842121) is 4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol is CC(=NNc1nc(N)cc(Cl)n1)c1ccc(O)cc1.
What is the InChIKey of 4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The InChIKey is DKRJKRPKGQHNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O/c1-7(8-2-4-9(19)5-3-8)17-18-12-15-10(13)6-11(14)16-12/h2-6,19H,1H3,(H3,14,15,16,18).
What are the key properties of 4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol has a molecular weight of 277.72 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(4-amino-6-chloropyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 2842121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).