6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione

C17H24N4O4 — CID 56872470

IUPAC6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCC(=O)N1CC1CC1
InChIInChI=1S/C17H24N4O4/c1-10(2)13-9-20(6-5-15(23)21(13)8-11-3-4-11)16(24)12-7-14(22)19-17(25)18-12/h7,10-11,13H,3-6,8-9H2,1-2H3,(H2,18,19,22,25)
InChIKeyAIVMDAHKNSVXQO-UHFFFAOYSA-N
MW348.40 g/mol
LogP0.17
Rot. Bonds4

About 6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione

6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 56872470) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID56872470
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCC(=O)N1CC1CC1
InChIInChI=1S/C17H24N4O4/c1-10(2)13-9-20(6-5-15(23)21(13)8-11-3-4-11)16(24)12-7-14(22)19-17(25)18-12/h7,10-11,13H,3-6,8-9H2,1-2H3,(H2,18,19,22,25)
InChIKeyAIVMDAHKNSVXQO-UHFFFAOYSA-N
XLogP0.17
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 56872470) is 6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione is CC(C)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCC(=O)N1CC1CC1.
What is the InChIKey of 6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is AIVMDAHKNSVXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-10(2)13-9-20(6-5-15(23)21(13)8-11-3-4-11)16(24)12-7-14(22)19-17(25)18-12/h7,10-11,13H,3-6,8-9H2,1-2H3,(H2,18,19,22,25).
What are the key properties of 6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 348.40 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 56872470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).