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

C18H26N4O4 — CID 95455869

IUPAC5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)[C@@H]1CN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)CCC(=O)N1CC1CC1
InChIInChI=1S/C18H26N4O4/c1-11(2)14-10-21(6-5-15(23)22(14)9-12-3-4-12)16(24)7-13-8-19-18(26)20-17(13)25/h8,11-12,14H,3-7,9-10H2,1-2H3,(H2,19,20,25,26)/t14-/m0/s1
InChIKeySKSKRCUABVYGNZ-AWEZNQCLSA-N
MW362.43 g/mol
LogP0.10
Rot. Bonds5

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

5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (PubChem CID 95455869) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
PubChem CID95455869
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)[C@@H]1CN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)CCC(=O)N1CC1CC1
InChIInChI=1S/C18H26N4O4/c1-11(2)14-10-21(6-5-15(23)22(14)9-12-3-4-12)16(24)7-13-8-19-18(26)20-17(13)25/h8,11-12,14H,3-7,9-10H2,1-2H3,(H2,19,20,25,26)/t14-/m0/s1
InChIKeySKSKRCUABVYGNZ-AWEZNQCLSA-N
XLogP0.10
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (CID 95455869) is 5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is CC(C)[C@@H]1CN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)CCC(=O)N1CC1CC1.
What is the InChIKey of 5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is SKSKRCUABVYGNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-11(2)14-10-21(6-5-15(23)22(14)9-12-3-4-12)16(24)7-13-8-19-18(26)20-17(13)25/h8,11-12,14H,3-7,9-10H2,1-2H3,(H2,19,20,25,26)/t14-/m0/s1.
What are the key properties of 5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 362.43 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 95455869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).