1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane

C19H32N4 — CID 56878993

IUPAC1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane
SMILESCCc1ncc(CN2CCCN(CC3CC3)C(C(C)C)C2)cn1
InChIInChI=1S/C19H32N4/c1-4-19-20-10-17(11-21-19)12-22-8-5-9-23(13-16-6-7-16)18(14-22)15(2)3/h10-11,15-16,18H,4-9,12-14H2,1-3H3
InChIKeyIWRMCEFLIGOTIQ-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.98
Rot. Bonds6

About 1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane

1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane (PubChem CID 56878993) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane
PubChem CID56878993
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane
SMILESCCc1ncc(CN2CCCN(CC3CC3)C(C(C)C)C2)cn1
InChIInChI=1S/C19H32N4/c1-4-19-20-10-17(11-21-19)12-22-8-5-9-23(13-16-6-7-16)18(14-22)15(2)3/h10-11,15-16,18H,4-9,12-14H2,1-3H3
InChIKeyIWRMCEFLIGOTIQ-UHFFFAOYSA-N
XLogP2.98
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane (CID 56878993) is 1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane is CCc1ncc(CN2CCCN(CC3CC3)C(C(C)C)C2)cn1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane?
The InChIKey is IWRMCEFLIGOTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-4-19-20-10-17(11-21-19)12-22-8-5-9-23(13-16-6-7-16)18(14-22)15(2)3/h10-11,15-16,18H,4-9,12-14H2,1-3H3.
What are the key properties of 1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane?
1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane has a molecular weight of 316.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 56878993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).