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

C24H26N6O — CID 10894952

IUPAC5-N-methyl-5-N-[(2-methylphenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
SMILESCc1ccccc1CN(C)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C24H26N6O/c1-18-5-3-4-6-20(18)16-29(2)23-21(27-17-28-24(23)25)9-7-19-8-10-22(26-15-19)30-11-13-31-14-12-30/h3-6,8,10,15,17H,11-14,16H2,1-2H3,(H2,25,27,28)
InChIKeyWNXUNRFTZZKNRI-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.64
Rot. Bonds4

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

5-N-methyl-5-N-[(2-methylphenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine (PubChem CID 10894952) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-N-methyl-5-N-[(2-methylphenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name5-N-methyl-5-N-[(2-methylphenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
PubChem CID10894952
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name5-N-methyl-5-N-[(2-methylphenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
SMILESCc1ccccc1CN(C)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C24H26N6O/c1-18-5-3-4-6-20(18)16-29(2)23-21(27-17-28-24(23)25)9-7-19-8-10-22(26-15-19)30-11-13-31-14-12-30/h3-6,8,10,15,17H,11-14,16H2,1-2H3,(H2,25,27,28)
InChIKeyWNXUNRFTZZKNRI-UHFFFAOYSA-N
XLogP2.64
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.64
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-methyl-5-N-[(2-methylphenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
The IUPAC name of 5-N-methyl-5-N-[(2-methylphenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine (CID 10894952) is 5-N-methyl-5-N-[(2-methylphenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 5-N-methyl-5-N-[(2-methylphenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
The canonical SMILES for 5-N-methyl-5-N-[(2-methylphenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine is Cc1ccccc1CN(C)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1.
What is the InChIKey of 5-N-methyl-5-N-[(2-methylphenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
The InChIKey is WNXUNRFTZZKNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-18-5-3-4-6-20(18)16-29(2)23-21(27-17-28-24(23)25)9-7-19-8-10-22(26-15-19)30-11-13-31-14-12-30/h3-6,8,10,15,17H,11-14,16H2,1-2H3,(H2,25,27,28).
What are the key properties of 5-N-methyl-5-N-[(2-methylphenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
5-N-methyl-5-N-[(2-methylphenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine has a molecular weight of 414.51 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-methyl-5-N-[(2-methylphenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 10894952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).