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

C17H28N4O2 — CID 95426793

IUPAC5-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)[C@@H]1CN(Cc2c[nH]c(=O)[nH]c2=O)CCCN1CC1CC1
InChIInChI=1S/C17H28N4O2/c1-12(2)15-11-20(6-3-7-21(15)9-13-4-5-13)10-14-8-18-17(23)19-16(14)22/h8,12-13,15H,3-7,9-11H2,1-2H3,(H2,18,19,22,23)/t15-/m0/s1
InChIKeyINEOXGDSSXVBCZ-HNNXBMFYSA-N
MW320.44 g/mol
LogP1.01
Rot. Bonds5

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

5-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 95426793) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 5-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID95426793
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name5-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)[C@@H]1CN(Cc2c[nH]c(=O)[nH]c2=O)CCCN1CC1CC1
InChIInChI=1S/C17H28N4O2/c1-12(2)15-11-20(6-3-7-21(15)9-13-4-5-13)10-14-8-18-17(23)19-16(14)22/h8,12-13,15H,3-7,9-11H2,1-2H3,(H2,18,19,22,23)/t15-/m0/s1
InChIKeyINEOXGDSSXVBCZ-HNNXBMFYSA-N
XLogP1.01
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione (CID 95426793) is 5-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione is CC(C)[C@@H]1CN(Cc2c[nH]c(=O)[nH]c2=O)CCCN1CC1CC1.
What is the InChIKey of 5-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is INEOXGDSSXVBCZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-12(2)15-11-20(6-3-7-21(15)9-13-4-5-13)10-14-8-18-17(23)19-16(14)22/h8,12-13,15H,3-7,9-11H2,1-2H3,(H2,18,19,22,23)/t15-/m0/s1.
What are the key properties of 5-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione?
5-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 320.44 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 95426793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).