1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide

C20H27F2N5O2 — CID 166481469

IUPAC1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)NC(=O)c1cc(C2CCOCC2)nc(-c2cncn2C)n1.FC1(F)CC1
InChIInChI=1S/C17H23N5O2.C3H4F2/c1-11(2)19-17(23)14-8-13(12-4-6-24-7-5-12)20-16(21-14)15-9-18-10-22(15)3;4-3(5)1-2-3/h8-12H,4-7H2,1-3H3,(H,19,23);1-2H2
InChIKeyVMAVCYUGJWOTAD-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.32
Rot. Bonds4

About 1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide

1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 166481469) has the molecular formula C20H27F2N5O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide
PubChem CID166481469
Molecular FormulaC20H27F2N5O2
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)NC(=O)c1cc(C2CCOCC2)nc(-c2cncn2C)n1.FC1(F)CC1
InChIInChI=1S/C17H23N5O2.C3H4F2/c1-11(2)19-17(23)14-8-13(12-4-6-24-7-5-12)20-16(21-14)15-9-18-10-22(15)3;4-3(5)1-2-3/h8-12H,4-7H2,1-3H3,(H,19,23);1-2H2
InChIKeyVMAVCYUGJWOTAD-UHFFFAOYSA-N
XLogP3.32
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide (CID 166481469) is 1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide is CC(C)NC(=O)c1cc(C2CCOCC2)nc(-c2cncn2C)n1.FC1(F)CC1.
What is the InChIKey of 1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is VMAVCYUGJWOTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.C3H4F2/c1-11(2)19-17(23)14-8-13(12-4-6-24-7-5-12)20-16(21-14)15-9-18-10-22(15)3;4-3(5)1-2-3/h8-12H,4-7H2,1-3H3,(H,19,23);1-2H2.
What are the key properties of 1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide?
1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluorocyclopropane;2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 166481469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).