(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide

C19H32N5O+ — CID 11930213

IUPAC(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H31N5O/c1-14-6-4-7-17(15(14)2)22-18(25)16(3)23-10-12-24(13-11-23)19-20-8-5-9-21-19/h5,8-9,14-17H,4,6-7,10-13H2,1-3H3,(H,22,25)/p+1/t14-,15-,16-,17+/m1/s1
InChIKeyVWHBZTSBHIRFBE-VQHPVUNQSA-O
MW346.50 g/mol
LogP0.51
Rot. Bonds4

About (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide

(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide (PubChem CID 11930213) has the molecular formula C19H32N5O+ and a molecular weight of 346.50 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
PubChem CID11930213
Molecular FormulaC19H32N5O+
Molecular Weight346.50 g/mol
Exact Mass346.26
IUPAC Name(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H31N5O/c1-14-6-4-7-17(15(14)2)22-18(25)16(3)23-10-12-24(13-11-23)19-20-8-5-9-21-19/h5,8-9,14-17H,4,6-7,10-13H2,1-3H3,(H,22,25)/p+1/t14-,15-,16-,17+/m1/s1
InChIKeyVWHBZTSBHIRFBE-VQHPVUNQSA-O
XLogP0.51
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928019
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930223
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928052
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928092
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11932093
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542887
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 11929363
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932113
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 8704526
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 11931741
(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11933527
(2R)-N-[(1S,2R)-2-methylcyclohexyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8748653

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide (CID 11930213) is (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)[NH+]1CCN(c2ncccn2)CC1.
What is the InChIKey of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is VWHBZTSBHIRFBE-VQHPVUNQSA-O. The full InChI is InChI=1S/C19H31N5O/c1-14-6-4-7-17(15(14)2)22-18(25)16(3)23-10-12-24(13-11-23)19-20-8-5-9-21-19/h5,8-9,14-17H,4,6-7,10-13H2,1-3H3,(H,22,25)/p+1/t14-,15-,16-,17+/m1/s1.
What are the key properties of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 346.50 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 11930213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).