5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

C18H28N4O3 — CID 56869843

IUPAC5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)C1CN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)CCCN1CC1CC1
InChIInChI=1S/C18H28N4O3/c1-12(2)15-11-22(7-3-6-21(15)10-13-4-5-13)16(23)8-14-9-19-18(25)20-17(14)24/h9,12-13,15H,3-8,10-11H2,1-2H3,(H2,19,20,24,25)
InChIKeyFMZFZNITAFVQDZ-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.57
Rot. Bonds5

About 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (PubChem CID 56869843) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
PubChem CID56869843
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)C1CN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)CCCN1CC1CC1
InChIInChI=1S/C18H28N4O3/c1-12(2)15-11-22(7-3-6-21(15)10-13-4-5-13)16(23)8-14-9-19-18(25)20-17(14)24/h9,12-13,15H,3-8,10-11H2,1-2H3,(H2,19,20,24,25)
InChIKeyFMZFZNITAFVQDZ-UHFFFAOYSA-N
XLogP0.57
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (CID 56869843) is 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is CC(C)C1CN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)CCCN1CC1CC1.
What is the InChIKey of 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is FMZFZNITAFVQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12(2)15-11-22(7-3-6-21(15)10-13-4-5-13)16(23)8-14-9-19-18(25)20-17(14)24/h9,12-13,15H,3-8,10-11H2,1-2H3,(H2,19,20,24,25).
What are the key properties of 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 348.45 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 56869843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).