N-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide

C20H21ClF2N4O3 — CID 87426869

IUPACN-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2ccc(OCC(F)F)c(Cl)c2)nc(NC(=O)C2CC2)n1
InChIInChI=1S/C20H21ClF2N4O3/c1-10-7-15(26-20(24-10)27-18(28)12-3-4-12)19(29)25-11(2)13-5-6-16(14(21)8-13)30-9-17(22)23/h5-8,11-12,17H,3-4,9H2,1-2H3,(H,25,29)(H,24,26,27,28)
InChIKeyTYRAOIIIIKWVQY-UHFFFAOYSA-N
MW438.86 g/mol
LogP3.92
Rot. Bonds8

About N-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide

N-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide (PubChem CID 87426869) has the molecular formula C20H21ClF2N4O3 and a molecular weight of 438.86 g/mol. Its IUPAC name is N-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide
PubChem CID87426869
Molecular FormulaC20H21ClF2N4O3
Molecular Weight438.86 g/mol
Exact Mass438.13
IUPAC NameN-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2ccc(OCC(F)F)c(Cl)c2)nc(NC(=O)C2CC2)n1
InChIInChI=1S/C20H21ClF2N4O3/c1-10-7-15(26-20(24-10)27-18(28)12-3-4-12)19(29)25-11(2)13-5-6-16(14(21)8-13)30-9-17(22)23/h5-8,11-12,17H,3-4,9H2,1-2H3,(H,25,29)(H,24,26,27,28)
InChIKeyTYRAOIIIIKWVQY-UHFFFAOYSA-N
XLogP3.92
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropanecarbonylamino)-N-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methyl]-6-methylpyrimidine-4-carboxamide
CID 87427282
2-(cyclopropanecarbonylamino)-6-methyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 67510555
2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
CID 163887175
2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxylic acid
CID 67508732
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]cyclopropanecarboxamide
CID 31462274
N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide
CID 67510855
2-(cyclopropanecarbonylamino)-6-methyl-N-[[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]pyrimidine-4-carboxamide
CID 67508666
N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methyl-6-(2-oxopropyl)pyridine-4-carboxamide
CID 147481344
N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]pyridine-4-carboxamide
CID 172812105
2-(2,6-dichloroanilino)-6-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109319628
2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
CID 67510781
N-[1-[3-chloro-4-(2,2-difluoroethoxy)-5-methylphenyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 87427038

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide (CID 87426869) is N-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NC(C)c2ccc(OCC(F)F)c(Cl)c2)nc(NC(=O)C2CC2)n1.
What is the InChIKey of N-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide?
The InChIKey is TYRAOIIIIKWVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4O3/c1-10-7-15(26-20(24-10)27-18(28)12-3-4-12)19(29)25-11(2)13-5-6-16(14(21)8-13)30-9-17(22)23/h5-8,11-12,17H,3-4,9H2,1-2H3,(H,25,29)(H,24,26,27,28).
What are the key properties of N-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide?
N-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide has a molecular weight of 438.86 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 87426869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).