6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide

C21H19F3N6O2 — CID 90390318

IUPAC6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide
SMILESNC[C@@H](C=O)Nc1cc(C(N)=O)nc(-c2ccc(Cc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)14-5-6-15(27-10-14)7-12-1-3-13(4-2-12)20-29-17(19(26)32)8-18(30-20)28-16(9-25)11-31/h1-6,8,10-11,16H,7,9,25H2,(H2,26,32)(H,28,29,30)/t16-/m0/s1
InChIKeyDDKYGHRHTKIOEK-INIZCTEOSA-N
MW444.42 g/mol
LogP2.19
Rot. Bonds8

About 6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide

6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide (PubChem CID 90390318) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide
PubChem CID90390318
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide
SMILESNC[C@@H](C=O)Nc1cc(C(N)=O)nc(-c2ccc(Cc3ccc(C(F)(F)F)cn3)cc2)n1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)14-5-6-15(27-10-14)7-12-1-3-13(4-2-12)20-29-17(19(26)32)8-18(30-20)28-16(9-25)11-31/h1-6,8,10-11,16H,7,9,25H2,(H2,26,32)(H,28,29,30)/t16-/m0/s1
InChIKeyDDKYGHRHTKIOEK-INIZCTEOSA-N
XLogP2.19
TPSA136.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide (CID 90390318) is 6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide is NC[C@@H](C=O)Nc1cc(C(N)=O)nc(-c2ccc(Cc3ccc(C(F)(F)F)cn3)cc2)n1.
What is the InChIKey of 6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide?
The InChIKey is DDKYGHRHTKIOEK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c22-21(23,24)14-5-6-15(27-10-14)7-12-1-3-13(4-2-12)20-29-17(19(26)32)8-18(30-20)28-16(9-25)11-31/h1-6,8,10-11,16H,7,9,25H2,(H2,26,32)(H,28,29,30)/t16-/m0/s1.
What are the key properties of 6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide?
6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 444.42 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-amino-3-oxopropan-2-yl]amino]-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 90390318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).