cis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride

C11H17Cl3N4O — CID 154700196

IUPACcis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride
SMILESCl.Cl.N[C@H]1CCC[C@@H](C(=O)Nc2cc(Cl)ncn2)C1
InChIInChI=1S/C11H15ClN4O.2ClH/c12-9-5-10(15-6-14-9)16-11(17)7-2-1-3-8(13)4-7;;/h5-8H,1-4,13H2,(H,14,15,16,17);2*1H/t7-,8+;;/m1../s1
InChIKeyYKOJKUZZGDNPEA-YUZCMTBUSA-N
MW327.64 g/mol
LogP2.43
Rot. Bonds2

About cis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride

cis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride (PubChem CID 154700196) has the molecular formula C11H17Cl3N4O and a molecular weight of 327.64 g/mol. Its IUPAC name is cis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Namecis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride
PubChem CID154700196
Molecular FormulaC11H17Cl3N4O
Molecular Weight327.64 g/mol
Exact Mass326.05
IUPAC Namecis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride
SMILESCl.Cl.N[C@H]1CCC[C@@H](C(=O)Nc2cc(Cl)ncn2)C1
InChIInChI=1S/C11H15ClN4O.2ClH/c12-9-5-10(15-6-14-9)16-11(17)7-2-1-3-8(13)4-7;;/h5-8H,1-4,13H2,(H,14,15,16,17);2*1H/t7-,8+;;/m1../s1
InChIKeyYKOJKUZZGDNPEA-YUZCMTBUSA-N
XLogP2.43
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.64
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide;hydrochloride
CID 67184808
3-amino-N-(6-chloropyrimidin-4-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 114049450
3-amino-N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119700136
3-amino-N-(2,4,6-trichlorophenyl)cyclohexane-1-carboxamide
CID 63042160
3-amino-N-(4-chloro-6-methylpyrimidin-2-yl)cyclohexane-1-carboxamide
CID 114052834
3-amino-N-(2,4,6-trimethylphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119670922
3-amino-N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide
CID 119700137
3-amino-N-(3,5-dimethylphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119673929
3-amino-N-(2-chloro-5-methylphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119705338
N-(6-chloropyrimidin-4-yl)cyclopropanecarboxamide;4-methylpyrimidine
CID 165133484
N-(6-chloropyrimidin-4-yl)-2,2-difluorocyclopropane-1-carboxamide
CID 165133353
3-amino-N-(3,4,5-trifluorophenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119707997

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of cis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride (CID 154700196) is cis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for cis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for cis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride is Cl.Cl.N[C@H]1CCC[C@@H](C(=O)Nc2cc(Cl)ncn2)C1.
What is the InChIKey of cis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is YKOJKUZZGDNPEA-YUZCMTBUSA-N. The full InChI is InChI=1S/C11H15ClN4O.2ClH/c12-9-5-10(15-6-14-9)16-11(17)7-2-1-3-8(13)4-7;;/h5-8H,1-4,13H2,(H,14,15,16,17);2*1H/t7-,8+;;/m1../s1.
What are the key properties of cis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride?
cis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 327.64 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-amino-N-(6-chloropyrimidin-4-yl)cyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 154700196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).