N'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine

C23H40ClN5 — CID 58770070

IUPACN'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine
SMILESClc1cc(CCCCNC2CCCCC2)nc(NCCCNC2CCCCC2)n1
InChIInChI=1S/C23H40ClN5/c24-22-18-21(14-7-8-15-25-19-10-3-1-4-11-19)28-23(29-22)27-17-9-16-26-20-12-5-2-6-13-20/h18-20,25-26H,1-17H2,(H,27,28,29)
InChIKeyXXVMIWVBJNTVCC-UHFFFAOYSA-N
MW422.06 g/mol
LogP5.10
Rot. Bonds12

About N'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine

N'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine (PubChem CID 58770070) has the molecular formula C23H40ClN5 and a molecular weight of 422.06 g/mol. Its IUPAC name is N'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine
PubChem CID58770070
Molecular FormulaC23H40ClN5
Molecular Weight422.06 g/mol
Exact Mass421.30
IUPAC NameN'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine
SMILESClc1cc(CCCCNC2CCCCC2)nc(NCCCNC2CCCCC2)n1
InChIInChI=1S/C23H40ClN5/c24-22-18-21(14-7-8-15-25-19-10-3-1-4-11-19)28-23(29-22)27-17-9-16-26-20-12-5-2-6-13-20/h18-20,25-26H,1-17H2,(H,27,28,29)
InChIKeyXXVMIWVBJNTVCC-UHFFFAOYSA-N
XLogP5.10
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.06
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine?
The IUPAC name of N'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine (CID 58770070) is N'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine.
What is the SMILES notation for N'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine?
The canonical SMILES for N'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine is Clc1cc(CCCCNC2CCCCC2)nc(NCCCNC2CCCCC2)n1.
What is the InChIKey of N'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine?
The InChIKey is XXVMIWVBJNTVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40ClN5/c24-22-18-21(14-7-8-15-25-19-10-3-1-4-11-19)28-23(29-22)27-17-9-16-26-20-12-5-2-6-13-20/h18-20,25-26H,1-17H2,(H,27,28,29).
What are the key properties of N'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine?
N'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine has a molecular weight of 422.06 g/mol, XLogP of 5.10, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-chloro-6-[4-(cyclohexylamino)butyl]pyrimidin-2-yl]-N-cyclohexylpropane-1,3-diamine is sourced from PubChem (CID 58770070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).