N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine

C21H28N4O — CID 126786636

IUPACN-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine
SMILESCc1cc(NCC2CN(Cc3ccccc3)CCCO2)nc(C2CC2)n1
InChIInChI=1S/C21H28N4O/c1-16-12-20(24-21(23-16)18-8-9-18)22-13-19-15-25(10-5-11-26-19)14-17-6-3-2-4-7-17/h2-4,6-7,12,18-19H,5,8-11,13-15H2,1H3,(H,22,23,24)
InChIKeyDBDWUHONUIVIJW-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.37
Rot. Bonds6

About N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine

N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine (PubChem CID 126786636) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine
PubChem CID126786636
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine
SMILESCc1cc(NCC2CN(Cc3ccccc3)CCCO2)nc(C2CC2)n1
InChIInChI=1S/C21H28N4O/c1-16-12-20(24-21(23-16)18-8-9-18)22-13-19-15-25(10-5-11-26-19)14-17-6-3-2-4-7-17/h2-4,6-7,12,18-19H,5,8-11,13-15H2,1H3,(H,22,23,24)
InChIKeyDBDWUHONUIVIJW-UHFFFAOYSA-N
XLogP3.37
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]methanesulfonamide
CID 124623968
[6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 135117721
2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 137343580
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-cyclopropylacetamide
CID 129479095
4-amino-6-[(4-benzylmorpholin-2-yl)methylamino]-2-ethoxypyridine-3-carbonitrile
CID 143926757
2-cyclopropyl-6-N-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 80967552
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide
CID 124623954
1-(4-benzylmorpholin-2-yl)-N-iodomethanamine
CID 163437962
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
2-cyclopropyl-6-N-methyl-4-N-(oxan-2-ylmethyl)pyrimidine-4,6-diamine
CID 80961722
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[(4-benzylmorpholin-2-yl)methyl]acetamide
CID 24578468
N-[(4-benzylmorpholin-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 42886737

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine?
The IUPAC name of N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine (CID 126786636) is N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine?
The canonical SMILES for N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine is Cc1cc(NCC2CN(Cc3ccccc3)CCCO2)nc(C2CC2)n1.
What is the InChIKey of N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine?
The InChIKey is DBDWUHONUIVIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16-12-20(24-21(23-16)18-8-9-18)22-13-19-15-25(10-5-11-26-19)14-17-6-3-2-4-7-17/h2-4,6-7,12,18-19H,5,8-11,13-15H2,1H3,(H,22,23,24).
What are the key properties of N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine?
N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine has a molecular weight of 352.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine is sourced from PubChem (CID 126786636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).