2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide

C19H26F5N5O3 — CID 137399567

IUPAC2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide
SMILESC[C@@H](COC(F)F)Nc1ncc(C(=O)NCCC(F)(F)F)c(/N=C/C2CCC(O)CC2)n1
InChIInChI=1S/C19H26F5N5O3/c1-11(10-32-17(20)21)28-18-27-9-14(16(31)25-7-6-19(22,23)24)15(29-18)26-8-12-2-4-13(30)5-3-12/h8-9,11-13,17,30H,2-7,10H2,1H3,(H,25,31)(H,27,28,29)/b26-8+/t11-,12?,13?/m0/s1
InChIKeyRJKIJRFKKHHYLK-WPSMXPGNSA-N
MW467.44 g/mol
LogP3.45
Rot. Bonds10

About 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide

2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide (PubChem CID 137399567) has the molecular formula C19H26F5N5O3 and a molecular weight of 467.44 g/mol. Its IUPAC name is 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide
PubChem CID137399567
Molecular FormulaC19H26F5N5O3
Molecular Weight467.44 g/mol
Exact Mass467.20
IUPAC Name2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide
SMILESC[C@@H](COC(F)F)Nc1ncc(C(=O)NCCC(F)(F)F)c(/N=C/C2CCC(O)CC2)n1
InChIInChI=1S/C19H26F5N5O3/c1-11(10-32-17(20)21)28-18-27-9-14(16(31)25-7-6-19(22,23)24)15(29-18)26-8-12-2-4-13(30)5-3-12/h8-9,11-13,17,30H,2-7,10H2,1H3,(H,25,31)(H,27,28,29)/b26-8+/t11-,12?,13?/m0/s1
InChIKeyRJKIJRFKKHHYLK-WPSMXPGNSA-N
XLogP3.45
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide (CID 137399567) is 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide is C[C@@H](COC(F)F)Nc1ncc(C(=O)NCCC(F)(F)F)c(/N=C/C2CCC(O)CC2)n1.
What is the InChIKey of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide?
The InChIKey is RJKIJRFKKHHYLK-WPSMXPGNSA-N. The full InChI is InChI=1S/C19H26F5N5O3/c1-11(10-32-17(20)21)28-18-27-9-14(16(31)25-7-6-19(22,23)24)15(29-18)26-8-12-2-4-13(30)5-3-12/h8-9,11-13,17,30H,2-7,10H2,1H3,(H,25,31)(H,27,28,29)/b26-8+/t11-,12?,13?/m0/s1.
What are the key properties of 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide?
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide has a molecular weight of 467.44 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)methylideneamino]-N-(3,3,3-trifluoropropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 137399567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).