(2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide

C22H28ClN5O2 — CID 93296682

IUPAC(2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cc(Oc3ccccc3Cl)ncn2)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C22H28ClN5O2/c1-16-14-27(11-12-28(16)22(29)26-17-7-3-2-4-8-17)20-13-21(25-15-24-20)30-19-10-6-5-9-18(19)23/h5-6,9-10,13,15-17H,2-4,7-8,11-12,14H2,1H3,(H,26,29)/t16-/m1/s1
InChIKeyCCRZSELWENBEHG-MRXNPFEDSA-N
MW429.95 g/mol
LogP4.48
Rot. Bonds4

About (2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide

(2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide (PubChem CID 93296682) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is (2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
PubChem CID93296682
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name(2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cc(Oc3ccccc3Cl)ncn2)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C22H28ClN5O2/c1-16-14-27(11-12-28(16)22(29)26-17-7-3-2-4-8-17)20-13-21(25-15-24-20)30-19-10-6-5-9-18(19)23/h5-6,9-10,13,15-17H,2-4,7-8,11-12,14H2,1H3,(H,26,29)/t16-/m1/s1
InChIKeyCCRZSELWENBEHG-MRXNPFEDSA-N
XLogP4.48
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
CID 83281259
1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 83283868
(2-chlorophenyl)-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42872692
cyclobutyl-[(2S)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93340681
[(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93296453
1-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 24716950
(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93292170
(2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 83281287
1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93340843
[4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone
CID 42872695
[(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone
CID 93296770
(2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 98754852

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide (CID 93296682) is (2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(c2cc(Oc3ccccc3Cl)ncn2)CCN1C(=O)NC1CCCCC1.
What is the InChIKey of (2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?
The InChIKey is CCRZSELWENBEHG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-16-14-27(11-12-28(16)22(29)26-17-7-3-2-4-8-17)20-13-21(25-15-24-20)30-19-10-6-5-9-18(19)23/h5-6,9-10,13,15-17H,2-4,7-8,11-12,14H2,1H3,(H,26,29)/t16-/m1/s1.
What are the key properties of (2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide?
(2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide has a molecular weight of 429.95 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 93296682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).