5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine

C23H23ClN6O — CID 11112897

IUPAC5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
SMILESCN(Cc1cccc(Cl)c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C23H23ClN6O/c1-29(15-18-3-2-4-19(24)13-18)22-20(27-16-28-23(22)25)7-5-17-6-8-21(26-14-17)30-9-11-31-12-10-30/h2-4,6,8,13-14,16H,9-12,15H2,1H3,(H2,25,27,28)
InChIKeyAMKPFPPQUCQCPY-UHFFFAOYSA-N
MW434.93 g/mol
LogP2.98
Rot. Bonds4

About 5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine

5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine (PubChem CID 11112897) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
PubChem CID11112897
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
SMILESCN(Cc1cccc(Cl)c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C23H23ClN6O/c1-29(15-18-3-2-4-19(24)13-18)22-20(27-16-28-23(22)25)7-5-17-6-8-21(26-14-17)30-9-11-31-12-10-30/h2-4,6,8,13-14,16H,9-12,15H2,1H3,(H2,25,27,28)
InChIKeyAMKPFPPQUCQCPY-UHFFFAOYSA-N
XLogP2.98
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
The IUPAC name of 5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine (CID 11112897) is 5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
The canonical SMILES for 5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine is CN(Cc1cccc(Cl)c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1.
What is the InChIKey of 5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
The InChIKey is AMKPFPPQUCQCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-29(15-18-3-2-4-19(24)13-18)22-20(27-16-28-23(22)25)7-5-17-6-8-21(26-14-17)30-9-11-31-12-10-30/h2-4,6,8,13-14,16H,9-12,15H2,1H3,(H2,25,27,28).
What are the key properties of 5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine has a molecular weight of 434.93 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 11112897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).