4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride

C20H32Cl2N6 — CID 121292844

IUPAC4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
SMILESCCCc1cc(N2CCC[C@@H](NC)C2)nc(Nc2ccc(C)c(N)c2)n1.Cl.Cl
InChIInChI=1S/C20H30N6.2ClH/c1-4-6-15-12-19(26-10-5-7-17(13-26)22-3)25-20(23-15)24-16-9-8-14(2)18(21)11-16;;/h8-9,11-12,17,22H,4-7,10,13,21H2,1-3H3,(H,23,24,25);2*1H/t17-;;/m1../s1
InChIKeyNCHYQHFEZPBJJK-ZEECNFPPSA-N
MW427.42 g/mol
LogP4.10
Rot. Bonds6

About 4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride

4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride (PubChem CID 121292844) has the molecular formula C20H32Cl2N6 and a molecular weight of 427.42 g/mol. Its IUPAC name is 4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride.

Molecular Properties

Compound Name4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
PubChem CID121292844
Molecular FormulaC20H32Cl2N6
Molecular Weight427.42 g/mol
Exact Mass426.21
IUPAC Name4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
SMILESCCCc1cc(N2CCC[C@@H](NC)C2)nc(Nc2ccc(C)c(N)c2)n1.Cl.Cl
InChIInChI=1S/C20H30N6.2ClH/c1-4-6-15-12-19(26-10-5-7-17(13-26)22-3)25-20(23-15)24-16-9-8-14(2)18(21)11-16;;/h8-9,11-12,17,22H,4-7,10,13,21H2,1-3H3,(H,23,24,25);2*1H/t17-;;/m1../s1
InChIKeyNCHYQHFEZPBJJK-ZEECNFPPSA-N
XLogP4.10
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride?
The IUPAC name of 4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride (CID 121292844) is 4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride.
What is the SMILES notation for 4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride?
The canonical SMILES for 4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride is CCCc1cc(N2CCC[C@@H](NC)C2)nc(Nc2ccc(C)c(N)c2)n1.Cl.Cl.
What is the InChIKey of 4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride?
The InChIKey is NCHYQHFEZPBJJK-ZEECNFPPSA-N. The full InChI is InChI=1S/C20H30N6.2ClH/c1-4-6-15-12-19(26-10-5-7-17(13-26)22-3)25-20(23-15)24-16-9-8-14(2)18(21)11-16;;/h8-9,11-12,17,22H,4-7,10,13,21H2,1-3H3,(H,23,24,25);2*1H/t17-;;/m1../s1.
What are the key properties of 4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride?
4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride has a molecular weight of 427.42 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride is sourced from PubChem (CID 121292844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).