4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

C22H26N6 — CID 112895671

IUPAC4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCN(CCc1ccncc1)c1ccnc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C22H26N6/c1-27(17-11-18-8-12-23-13-9-18)21-10-14-24-22(26-21)25-19-4-6-20(7-5-19)28-15-2-3-16-28/h4-10,12-14H,2-3,11,15-17H2,1H3,(H,24,25,26)
InChIKeyGMZSRLJSDXIQSP-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.89
Rot. Bonds7

About 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112895671) has the molecular formula C22H26N6 and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112895671
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCN(CCc1ccncc1)c1ccnc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C22H26N6/c1-27(17-11-18-8-12-23-13-9-18)21-10-14-24-22(26-21)25-19-4-6-20(7-5-19)28-15-2-3-16-28/h4-10,12-14H,2-3,11,15-17H2,1H3,(H,24,25,26)
InChIKeyGMZSRLJSDXIQSP-UHFFFAOYSA-N
XLogP3.89
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Amprolium ion
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2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112895671) is 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is CN(CCc1ccncc1)c1ccnc(Nc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is GMZSRLJSDXIQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c1-27(17-11-18-8-12-23-13-9-18)21-10-14-24-22(26-21)25-19-4-6-20(7-5-19)28-15-2-3-16-28/h4-10,12-14H,2-3,11,15-17H2,1H3,(H,24,25,26).
What are the key properties of 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 374.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(2-pyridin-4-ylethyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112895671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).