4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine

C23H28ClN7O — CID 134823412

IUPAC4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine
SMILES[H]/N=C(\C)c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2cncc(N(C)C)c2)c1OC
InChIInChI=1S/C23H28ClN7O/c1-12-18(24)8-17(14(3)30-23-20(13(2)25)22(26)28-11-29-23)21(32-6)19(12)15-7-16(31(4)5)10-27-9-15/h7-11,14,25H,1-6H3,(H3,26,28,29,30)/b25-13+
InChIKeyXEHLEMDXSBOSME-DHRITJCHSA-N
MW453.98 g/mol
LogP4.72
Rot. Bonds7

About 4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine

4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine (PubChem CID 134823412) has the molecular formula C23H28ClN7O and a molecular weight of 453.98 g/mol. Its IUPAC name is 4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine
PubChem CID134823412
Molecular FormulaC23H28ClN7O
Molecular Weight453.98 g/mol
Exact Mass453.20
IUPAC Name4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine
SMILES[H]/N=C(\C)c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2cncc(N(C)C)c2)c1OC
InChIInChI=1S/C23H28ClN7O/c1-12-18(24)8-17(14(3)30-23-20(13(2)25)22(26)28-11-29-23)21(32-6)19(12)15-7-16(31(4)5)10-27-9-15/h7-11,14,25H,1-6H3,(H3,26,28,29,30)/b25-13+
InChIKeyXEHLEMDXSBOSME-DHRITJCHSA-N
XLogP4.72
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine (CID 134823412) is 4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine is [H]/N=C(\C)c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2cncc(N(C)C)c2)c1OC.
What is the InChIKey of 4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine?
The InChIKey is XEHLEMDXSBOSME-DHRITJCHSA-N. The full InChI is InChI=1S/C23H28ClN7O/c1-12-18(24)8-17(14(3)30-23-20(13(2)25)22(26)28-11-29-23)21(32-6)19(12)15-7-16(31(4)5)10-27-9-15/h7-11,14,25H,1-6H3,(H3,26,28,29,30)/b25-13+.
What are the key properties of 4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine?
4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine has a molecular weight of 453.98 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[5-chloro-3-[5-(dimethylamino)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]-5-ethanimidoylpyrimidine-4,6-diamine is sourced from PubChem (CID 134823412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).