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

C19H29F3N6O4 — CID 22088619

IUPAC2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1[C@H](C)CN(c2ccnc(CCOC(=O)CCC)n2)C[C@@H]1C
InChIInChI=1S/C17H28N6O2.C2HF3O2/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;3-2(4,5)1(6)7/h6,8,12-13H,4-5,7,9-11H2,1-3H3,(H3,18,19);(H,6,7)/t12-,13+;
InChIKeyPSNQMQRTFPHFGX-OEEJBDNKSA-N
MW462.47 g/mol
LogP1.79
Rot. Bonds6

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

2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid (PubChem CID 22088619) has the molecular formula C19H29F3N6O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid
PubChem CID22088619
Molecular FormulaC19H29F3N6O4
Molecular Weight462.47 g/mol
Exact Mass462.22
IUPAC Name2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1[C@H](C)CN(c2ccnc(CCOC(=O)CCC)n2)C[C@@H]1C
InChIInChI=1S/C17H28N6O2.C2HF3O2/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;3-2(4,5)1(6)7/h6,8,12-13H,4-5,7,9-11H2,1-3H3,(H3,18,19);(H,6,7)/t12-,13+;
InChIKeyPSNQMQRTFPHFGX-OEEJBDNKSA-N
XLogP1.79
TPSA145.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid (CID 22088619) is 2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[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-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid?
The InChIKey is PSNQMQRTFPHFGX-OEEJBDNKSA-N. The full InChI is InChI=1S/C17H28N6O2.C2HF3O2/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;3-2(4,5)1(6)7/h6,8,12-13H,4-5,7,9-11H2,1-3H3,(H3,18,19);(H,6,7)/t12-,13+;.
What are the key properties of 2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid?
2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid has a molecular weight of 462.47 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,5S)-4-carbamimidoyl-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethyl butanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22088619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).