4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one

C18H28N4O — CID 56878357

IUPAC4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCCc1cnc(N2CCC(=O)N(CC3CC3)C(C(C)C)C2)nc1
InChIInChI=1S/C18H28N4O/c1-4-14-9-19-18(20-10-14)21-8-7-17(23)22(11-15-5-6-15)16(12-21)13(2)3/h9-10,13,15-16H,4-8,11-12H2,1-3H3
InChIKeyZQAAIGBFBRXWPV-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.51
Rot. Bonds5

About 4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one

4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56878357) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56878357
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCCc1cnc(N2CCC(=O)N(CC3CC3)C(C(C)C)C2)nc1
InChIInChI=1S/C18H28N4O/c1-4-14-9-19-18(20-10-14)21-8-7-17(23)22(11-15-5-6-15)16(12-21)13(2)3/h9-10,13,15-16H,4-8,11-12H2,1-3H3
InChIKeyZQAAIGBFBRXWPV-UHFFFAOYSA-N
XLogP2.51
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 118741259
CID 118741285
CID 118741285
CID 118741428
CID 118741428
CID 121530614
CID 121530614
CID 133499149
CID 133499149
CID 50973767
CID 50973767
CID 50979838
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CID 56861956
CID 56861956

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one (CID 56878357) is 4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one is CCc1cnc(N2CCC(=O)N(CC3CC3)C(C(C)C)C2)nc1.
What is the InChIKey of 4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is ZQAAIGBFBRXWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-4-14-9-19-18(20-10-14)21-8-7-17(23)22(11-15-5-6-15)16(12-21)13(2)3/h9-10,13,15-16H,4-8,11-12H2,1-3H3.
What are the key properties of 4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 316.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-(5-ethylpyrimidin-2-yl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56878357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).