cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine

C18H20ClN5 — CID 118425298

About cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine

cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine (PubChem CID 118425298) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine.

Molecular Properties

• Compound Name: cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
• PubChem CID: 118425298
• Molecular Formula: C18H20ClN5
• Molecular Weight: 341.85 g/mol
• Exact Mass: 341.14
• IUPAC Name: cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
• SMILES: N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cccc4[nH]ccc34)n2)C1
• InChI: InChI=1S/C18H20ClN5/c19-15-10-22-18(23-12-4-1-3-11(20)9-12)24-17(15)14-5-2-6-16-13(14)7-8-21-16/h2,5-8,10-12,21H,1,3-4,9,20H2,(H,22,23,24)/t11-,12+/m0/s1
• InChIKey: JMTKXNAOKYYKGA-NWDGAFQWSA-N
• XLogP: 3.96
• TPSA: 79.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.85
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?

The IUPAC name of cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine (CID 118425298) is cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine.

What is the SMILES notation for cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?

The canonical SMILES for cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine is N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cccc4[nH]ccc34)n2)C1.

What is the InChIKey of cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?

The InChIKey is JMTKXNAOKYYKGA-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H20ClN5/c19-15-10-22-18(23-12-4-1-3-11(20)9-12)24-17(15)14-5-2-6-16-13(14)7-8-21-16/h2,5-8,10-12,21H,1,3-4,9,20H2,(H,22,23,24)/t11-,12+/m0/s1.

What are the key properties of cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?

cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine has a molecular weight of 341.85 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 118425298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).