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

C17H26N4O3 — CID 56873791

IUPAC6-[4-(cyclopropylmethyl)-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)CCCN1CC1CC1
InChIInChI=1S/C17H26N4O3/c1-11(2)14-10-21(7-3-6-20(14)9-12-4-5-12)16(23)13-8-15(22)19-17(24)18-13/h8,11-12,14H,3-7,9-10H2,1-2H3,(H2,18,19,22,24)
InChIKeyQQGRZZZHXQSJMO-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.65
Rot. Bonds4

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

6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 56873791) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID56873791
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name6-[4-(cyclopropylmethyl)-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)CCCN1CC1CC1
InChIInChI=1S/C17H26N4O3/c1-11(2)14-10-21(7-3-6-20(14)9-12-4-5-12)16(23)13-8-15(22)19-17(24)18-13/h8,11-12,14H,3-7,9-10H2,1-2H3,(H2,18,19,22,24)
InChIKeyQQGRZZZHXQSJMO-UHFFFAOYSA-N
XLogP0.65
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione
CID 56872470
1-{3-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione
CID 56880405
6-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione
CID 56742220
6-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
CID 56867425
1-{3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione
CID 56870854
1,3-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
CID 118779324
N-(cyclopropylmethyl)-2-(7-methyl-1,4-diazepan-1-yl)-1,2-dihydropyridine-6-carboxamide
CID 118422434
1-[3-[4-(Cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione;methane
CID 158618811
6-(1,4-diazepane-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 24708504
N-[3-(cyclopropylamino)propyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 43596437
5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-6-methylpyrimidine-2,4(1H,3H)-dione
CID 56863618
5-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-6-methyl-2,4(1H,3H)-pyrimidinedione
CID 56864121

Frequently Asked Questions

What is the IUPAC name of 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 56873791) is 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(cyclopropylmethyl)-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)CCCN1CC1CC1.
What is the InChIKey of 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is QQGRZZZHXQSJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-11(2)14-10-21(7-3-6-20(14)9-12-4-5-12)16(23)13-8-15(22)19-17(24)18-13/h8,11-12,14H,3-7,9-10H2,1-2H3,(H2,18,19,22,24).
What are the key properties of 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 334.42 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 56873791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).