2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate

C15H22F2N4O2 — CID 136561968

IUPAC2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CCCN(c2cc(C(F)F)ncn2)CC1
InChIInChI=1S/C15H22F2N4O2/c1-11(2)9-23-15(22)21-5-3-4-20(6-7-21)13-8-12(14(16)17)18-10-19-13/h8,10-11,14H,3-7,9H2,1-2H3
InChIKeyLVUVVRWGBNBKBD-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.72
Rot. Bonds4

About 2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate

2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate (PubChem CID 136561968) has the molecular formula C15H22F2N4O2 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
PubChem CID136561968
Molecular FormulaC15H22F2N4O2
Molecular Weight328.36 g/mol
Exact Mass328.17
IUPAC Name2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CCCN(c2cc(C(F)F)ncn2)CC1
InChIInChI=1S/C15H22F2N4O2/c1-11(2)9-23-15(22)21-5-3-4-20(6-7-21)13-8-12(14(16)17)18-10-19-13/h8,10-11,14H,3-7,9H2,1-2H3
InChIKeyLVUVVRWGBNBKBD-UHFFFAOYSA-N
XLogP2.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-Dimethyl-1-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 91631570
1-[6-(Hydroxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 110266718
1-[6-(Methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 110266719
Ethyl 4-(4-amino-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 71778758
2-Methylpropyl 4-[(2,4-dimethylpyrimidin-5-yl)methyl]-1,4-diazepane-1-carboxylate
CID 132390680
2-Methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propan-1-one
CID 22975159
Tert-butyl 4-[4-(trifluoromethyl)pyrimidin-2-YL]piperazine-1-carboxylate
CID 53418181
4-[4-(Trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxylic acid
CID 68500393
Tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
(7S)-2-[6-(difluoromethyl)-2-methylpyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde
CID 134279360
tert-butyl N-methyl-N-[2-[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]carbamate
CID 141414328
4-[6-(Trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 152777829

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate (CID 136561968) is 2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate is CC(C)COC(=O)N1CCCN(c2cc(C(F)F)ncn2)CC1.
What is the InChIKey of 2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is LVUVVRWGBNBKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O2/c1-11(2)9-23-15(22)21-5-3-4-20(6-7-21)13-8-12(14(16)17)18-10-19-13/h8,10-11,14H,3-7,9H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 328.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[6-(difluoromethyl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 136561968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).