4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

C17H23N5 — CID 112882085

IUPAC4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)Nc1ccnc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C17H23N5/c1-13(2)19-16-9-10-18-17(21-16)20-14-5-7-15(8-6-14)22-11-3-4-12-22/h5-10,13H,3-4,11-12H2,1-2H3,(H2,18,19,20,21)
InChIKeyDVBZLRCYRZQZDB-UHFFFAOYSA-N
MW297.41 g/mol
LogP3.64
Rot. Bonds5

About 4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112882085) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is 4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID112882085
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC Name4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)Nc1ccnc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C17H23N5/c1-13(2)19-16-9-10-18-17(21-16)20-14-5-7-15(8-6-14)22-11-3-4-12-22/h5-10,13H,3-4,11-12H2,1-2H3,(H2,18,19,20,21)
InChIKeyDVBZLRCYRZQZDB-UHFFFAOYSA-N
XLogP3.64
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-methylpropyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883290
2-N-butan-2-yl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883773
2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906073
2-N-(4-piperidin-1-ylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881881
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890634
4-N-(2,3-dimethylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112902723
2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 116796160
4-N-(2-chlorophenyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112903597
4-N-(2-methoxyphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112904547
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906145
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883113

Frequently Asked Questions

What is the IUPAC name of 4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 112882085) is 4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is CC(C)Nc1ccnc(Nc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is DVBZLRCYRZQZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5/c1-13(2)19-16-9-10-18-17(21-16)20-14-5-7-15(8-6-14)22-11-3-4-12-22/h5-10,13H,3-4,11-12H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 297.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112882085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).