(7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde

C14H18F2N4O2 — CID 155071283

IUPAC(7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde
SMILESC[C@H]1CN(C=O)CCN(c2cc(C(F)F)nc(C3CC3)n2)O1
InChIInChI=1S/C14H18F2N4O2/c1-9-7-19(8-21)4-5-20(22-9)12-6-11(13(15)16)17-14(18-12)10-2-3-10/h6,8-10,13H,2-5,7H2,1H3/t9-/m0/s1
InChIKeyAWUWGLPMVUVQOT-VIFPVBQESA-N
MW312.32 g/mol
LogP1.89
Rot. Bonds4

About (7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde

(7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde (PubChem CID 155071283) has the molecular formula C14H18F2N4O2 and a molecular weight of 312.32 g/mol. Its IUPAC name is (7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde.

Molecular Properties

Compound Name(7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde
PubChem CID155071283
Molecular FormulaC14H18F2N4O2
Molecular Weight312.32 g/mol
Exact Mass312.14
IUPAC Name(7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde
SMILESC[C@H]1CN(C=O)CCN(c2cc(C(F)F)nc(C3CC3)n2)O1
InChIInChI=1S/C14H18F2N4O2/c1-9-7-19(8-21)4-5-20(22-9)12-6-11(13(15)16)17-14(18-12)10-2-3-10/h6,8-10,13H,2-5,7H2,1H3/t9-/m0/s1
InChIKeyAWUWGLPMVUVQOT-VIFPVBQESA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde?
The IUPAC name of (7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde (CID 155071283) is (7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde.
What is the SMILES notation for (7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde?
The canonical SMILES for (7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde is C[C@H]1CN(C=O)CCN(c2cc(C(F)F)nc(C3CC3)n2)O1.
What is the InChIKey of (7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde?
The InChIKey is AWUWGLPMVUVQOT-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18F2N4O2/c1-9-7-19(8-21)4-5-20(22-9)12-6-11(13(15)16)17-14(18-12)10-2-3-10/h6,8-10,13H,2-5,7H2,1H3/t9-/m0/s1.
What are the key properties of (7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde?
(7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde has a molecular weight of 312.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepane-5-carbaldehyde is sourced from PubChem (CID 155071283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).