1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine

C17H21Cl2N7 — CID 122489224

IUPAC1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine
SMILESCc1cc(N[C@H]2CCCNC2)nc(/N=C(\N)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H21Cl2N7/c1-10-7-15(23-12-3-2-6-21-9-12)25-17(22-10)26-16(20)24-11-4-5-13(18)14(19)8-11/h4-5,7-8,12,21H,2-3,6,9H2,1H3,(H4,20,22,23,24,25,26)/t12-/m0/s1
InChIKeyIZLWEVLGOFKZLH-LBPRGKRZSA-N
MW394.31 g/mol
LogP3.31
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine

1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine (PubChem CID 122489224) has the molecular formula C17H21Cl2N7 and a molecular weight of 394.31 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine
PubChem CID122489224
Molecular FormulaC17H21Cl2N7
Molecular Weight394.31 g/mol
Exact Mass393.12
IUPAC Name1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine
SMILESCc1cc(N[C@H]2CCCNC2)nc(/N=C(\N)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H21Cl2N7/c1-10-7-15(23-12-3-2-6-21-9-12)25-17(22-10)26-16(20)24-11-4-5-13(18)14(19)8-11/h4-5,7-8,12,21H,2-3,6,9H2,1H3,(H4,20,22,23,24,25,26)/t12-/m0/s1
InChIKeyIZLWEVLGOFKZLH-LBPRGKRZSA-N
XLogP3.31
TPSA100.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine (CID 122489224) is 1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine is Cc1cc(N[C@H]2CCCNC2)nc(/N=C(\N)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine?
The InChIKey is IZLWEVLGOFKZLH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21Cl2N7/c1-10-7-15(23-12-3-2-6-21-9-12)25-17(22-10)26-16(20)24-11-4-5-13(18)14(19)8-11/h4-5,7-8,12,21H,2-3,6,9H2,1H3,(H4,20,22,23,24,25,26)/t12-/m0/s1.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine?
1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine has a molecular weight of 394.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[4-methyl-6-[[(3S)-piperidin-3-yl]amino]pyrimidin-2-yl]guanidine is sourced from PubChem (CID 122489224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).