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

C18H19Cl2N5 — CID 118426018

IUPACcis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
SMILESClN[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C18H19Cl2N5/c19-15-10-22-18(23-11-4-3-5-12(8-11)25-20)24-17(15)14-9-21-16-7-2-1-6-13(14)16/h1-2,6-7,9-12,21,25H,3-5,8H2,(H,22,23,24)/t11-,12+/m1/s1
InChIKeyQBEULFWMKNNKHR-NEPJUHHUSA-N
MW376.29 g/mol
LogP4.74
Rot. Bonds4

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

cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine (PubChem CID 118426018) has the molecular formula C18H19Cl2N5 and a molecular weight of 376.29 g/mol. Its IUPAC name is cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
PubChem CID118426018
Molecular FormulaC18H19Cl2N5
Molecular Weight376.29 g/mol
Exact Mass375.10
IUPAC Namecis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
SMILESClN[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C18H19Cl2N5/c19-15-10-22-18(23-11-4-3-5-12(8-11)25-20)24-17(15)14-9-21-16-7-2-1-6-13(14)16/h1-2,6-7,9-12,21,25H,3-5,8H2,(H,22,23,24)/t11-,12+/m1/s1
InChIKeyQBEULFWMKNNKHR-NEPJUHHUSA-N
XLogP4.74
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine (CID 118426018) is cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine is ClN[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?
The InChIKey is QBEULFWMKNNKHR-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H19Cl2N5/c19-15-10-22-18(23-11-4-3-5-12(8-11)25-20)24-17(15)14-9-21-16-7-2-1-6-13(14)16/h1-2,6-7,9-12,21,25H,3-5,8H2,(H,22,23,24)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine?
cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine has a molecular weight of 376.29 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 118426018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).