[(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate

C17H19ClN4O2 — CID 175108729

IUPAC[(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate
SMILESNC(=O)O[C@H]1CCC[C@@H](Nc2cc(-c3ccccc3)nc(Cl)n2)C1
InChIInChI=1S/C17H19ClN4O2/c18-16-21-14(11-5-2-1-3-6-11)10-15(22-16)20-12-7-4-8-13(9-12)24-17(19)23/h1-3,5-6,10,12-13H,4,7-9H2,(H2,19,23)(H,20,21,22)/t12-,13+/m1/s1
InChIKeyCWVVUSYUXPMTCI-OLZOCXBDSA-N
MW346.82 g/mol
LogP3.62
Rot. Bonds4

About [(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate

[(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate (PubChem CID 175108729) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is [(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate
PubChem CID175108729
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name[(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate
SMILESNC(=O)O[C@H]1CCC[C@@H](Nc2cc(-c3ccccc3)nc(Cl)n2)C1
InChIInChI=1S/C17H19ClN4O2/c18-16-21-14(11-5-2-1-3-6-11)10-15(22-16)20-12-7-4-8-13(9-12)24-17(19)23/h1-3,5-6,10,12-13H,4,7-9H2,(H2,19,23)(H,20,21,22)/t12-,13+/m1/s1
InChIKeyCWVVUSYUXPMTCI-OLZOCXBDSA-N
XLogP3.62
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate?
The IUPAC name of [(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate (CID 175108729) is [(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate.
What is the SMILES notation for [(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate?
The canonical SMILES for [(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate is NC(=O)O[C@H]1CCC[C@@H](Nc2cc(-c3ccccc3)nc(Cl)n2)C1.
What is the InChIKey of [(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate?
The InChIKey is CWVVUSYUXPMTCI-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c18-16-21-14(11-5-2-1-3-6-11)10-15(22-16)20-12-7-4-8-13(9-12)24-17(19)23/h1-3,5-6,10,12-13H,4,7-9H2,(H2,19,23)(H,20,21,22)/t12-,13+/m1/s1.
What are the key properties of [(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate?
[(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate has a molecular weight of 346.82 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate is sourced from PubChem (CID 175108729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).