2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate

C17H28N6O2 — CID 22088620

IUPAC2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate
SMILES[H]/N=C(\N)N1[C@H](C)CN(c2ccnc(CCOC(=O)CCC)n2)C[C@@H]1C
InChIInChI=1S/C17H28N6O2/c1-4-5-16(24)25-9-7-14-20-8-6-15(21-14)22-10-12(2)23(17(18)19)13(3)11-22/h6,8,12-13H,4-5,7,9-11H2,1-3H3,(H3,18,19)/t12-,13+
InChIKeyZHMJQELZPKORPL-BETUJISGSA-N
MW348.45 g/mol
LogP1.15
Rot. Bonds6

About 2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate

2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate (PubChem CID 22088620) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate.

Molecular Properties

Compound Name2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate
PubChem CID22088620
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate
SMILES[H]/N=C(\N)N1[C@H](C)CN(c2ccnc(CCOC(=O)CCC)n2)C[C@@H]1C
InChIInChI=1S/C17H28N6O2/c1-4-5-16(24)25-9-7-14-20-8-6-15(21-14)22-10-12(2)23(17(18)19)13(3)11-22/h6,8,12-13H,4-5,7,9-11H2,1-3H3,(H3,18,19)/t12-,13+
InChIKeyZHMJQELZPKORPL-BETUJISGSA-N
XLogP1.15
TPSA108.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-Piperazinepropanoic acid, beta-methyl-4-(2-pyrimidinyl)-, ethyl ester
CID 3074861
2-N,2-N,4-N-trimethyl-4-N-(oxan-4-yl)pyrimidine-2,4-diamine
CID 75423627
N,N-dimethyl-1-(2-methylpyrimidin-4-yl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 118740000
methyl 4-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]pyrimidine-2-carboxylate
CID 132313239
4-N-(4-morpholin-4-yloxolan-3-yl)pyrimidine-2,4-diamine
CID 171359529
2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid
CID 22088619
2-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
CID 170306091
2-Methyl-4-(3-methylpiperazin-1-yl)pyrimidine;2,2,2-trifluoroacetic acid
CID 170306095
2-methyl-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
CID 170306328
2-Methyl-4-(2-methylpiperazin-1-yl)pyrimidine;2,2,2-trifluoroacetic acid
CID 170306335
2-(4-Pyrimidin-2-ylpiperazin-1-yl)ethyl acetate
CID 102268621
3-[4-(Pyrimidin-2-yl)piperazin-1-ium-1-yl]butanoate
CID 139086922

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate?
The IUPAC name of 2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate (CID 22088620) is 2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate.
What is the SMILES notation for 2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate?
The canonical SMILES for 2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate is [H]/N=C(\N)N1[C@H](C)CN(c2ccnc(CCOC(=O)CCC)n2)C[C@@H]1C.
What is the InChIKey of 2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate?
The InChIKey is ZHMJQELZPKORPL-BETUJISGSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-4-5-16(24)25-9-7-14-20-8-6-15(21-14)22-10-12(2)23(17(18)19)13(3)11-22/h6,8,12-13H,4-5,7,9-11H2,1-3H3,(H3,18,19)/t12-,13+.
What are the key properties of 2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate?
2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate has a molecular weight of 348.45 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,5R)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate is sourced from PubChem (CID 22088620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).