2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

C21H32N6 — CID 112887864

IUPAC2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCC1CCN(c2ccc(Nc3ccnc(NCCCN(C)C)n3)cc2)CC1
InChIInChI=1S/C21H32N6/c1-17-10-15-27(16-11-17)19-7-5-18(6-8-19)24-20-9-13-23-21(25-20)22-12-4-14-26(2)3/h5-9,13,17H,4,10-12,14-16H2,1-3H3,(H2,22,23,24,25)
InChIKeyDTXGFYYWWITORL-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.82
Rot. Bonds8

About 2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112887864) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID112887864
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCC1CCN(c2ccc(Nc3ccnc(NCCCN(C)C)n3)cc2)CC1
InChIInChI=1S/C21H32N6/c1-17-10-15-27(16-11-17)19-7-5-18(6-8-19)24-20-9-13-23-21(25-20)22-12-4-14-26(2)3/h5-9,13,17H,4,10-12,14-16H2,1-3H3,(H2,22,23,24,25)
InChIKeyDTXGFYYWWITORL-UHFFFAOYSA-N
XLogP3.82
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-[3-(dimethylamino)propyl]-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112887862
6-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112857855
2-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-N-propylpyrimidine-2,4-diamine
CID 112881882
2-N-butyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883113
2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112904779
2-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112883114
N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112887854
2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112904686
3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945729
2-N-(3-methylphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901921
5-[3-(dimethylamino)propylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]pyridine-2-carboxamide
CID 109186215
4-N-(2,6-difluorophenyl)-2-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887902

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 112887864) is 2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is CC1CCN(c2ccc(Nc3ccnc(NCCCN(C)C)n3)cc2)CC1.
What is the InChIKey of 2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is DTXGFYYWWITORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-17-10-15-27(16-11-17)19-7-5-18(6-8-19)24-20-9-13-23-21(25-20)22-12-4-14-26(2)3/h5-9,13,17H,4,10-12,14-16H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 368.53 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112887864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).