3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide

C16H18ClF3N8O2 — CID 145468586

IUPAC3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide
SMILESCNc1nc(N)c(C(=O)Nc2[nH]c(=O)ncc2N2CCCC(C(F)(F)F)C2)nc1Cl
InChIInChI=1S/C16H18ClF3N8O2/c1-22-13-10(17)24-9(11(21)25-13)14(29)26-12-8(5-23-15(30)27-12)28-4-2-3-7(6-28)16(18,19)20/h5,7H,2-4,6H2,1H3,(H3,21,22,25)(H2,23,26,27,29,30)
InChIKeyXJOBCEQWMOWNHA-UHFFFAOYSA-N
MW446.82 g/mol
LogP1.87
Rot. Bonds4

About 3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide

3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide (PubChem CID 145468586) has the molecular formula C16H18ClF3N8O2 and a molecular weight of 446.82 g/mol. Its IUPAC name is 3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide
PubChem CID145468586
Molecular FormulaC16H18ClF3N8O2
Molecular Weight446.82 g/mol
Exact Mass446.12
IUPAC Name3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide
SMILESCNc1nc(N)c(C(=O)Nc2[nH]c(=O)ncc2N2CCCC(C(F)(F)F)C2)nc1Cl
InChIInChI=1S/C16H18ClF3N8O2/c1-22-13-10(17)24-9(11(21)25-13)14(29)26-12-8(5-23-15(30)27-12)28-4-2-3-7(6-28)16(18,19)20/h5,7H,2-4,6H2,1H3,(H3,21,22,25)(H2,23,26,27,29,30)
InChIKeyXJOBCEQWMOWNHA-UHFFFAOYSA-N
XLogP1.87
TPSA141.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide (CID 145468586) is 3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide is CNc1nc(N)c(C(=O)Nc2[nH]c(=O)ncc2N2CCCC(C(F)(F)F)C2)nc1Cl.
What is the InChIKey of 3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide?
The InChIKey is XJOBCEQWMOWNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N8O2/c1-22-13-10(17)24-9(11(21)25-13)14(29)26-12-8(5-23-15(30)27-12)28-4-2-3-7(6-28)16(18,19)20/h5,7H,2-4,6H2,1H3,(H3,21,22,25)(H2,23,26,27,29,30).
What are the key properties of 3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide has a molecular weight of 446.82 g/mol, XLogP of 1.87, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-(methylamino)-N-[2-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 145468586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).