1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

C19H30N4O3 — CID 95550951

IUPAC1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESCC(C)[C@H]1CN(C(=O)CCn2ccc(=O)[nH]c2=O)CCCN1CC1CC1
InChIInChI=1S/C19H30N4O3/c1-14(2)16-13-23(9-3-8-22(16)12-15-4-5-15)18(25)7-11-21-10-6-17(24)20-19(21)26/h6,10,14-16H,3-5,7-9,11-13H2,1-2H3,(H,20,24,26)/t16-/m1/s1
InChIKeyKGJIQOSJCXSCCE-MRXNPFEDSA-N
MW362.47 g/mol
LogP0.90
Rot. Bonds6

About 1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 95550951) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID95550951
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESCC(C)[C@H]1CN(C(=O)CCn2ccc(=O)[nH]c2=O)CCCN1CC1CC1
InChIInChI=1S/C19H30N4O3/c1-14(2)16-13-23(9-3-8-22(16)12-15-4-5-15)18(25)7-11-21-10-6-17(24)20-19(21)26/h6,10,14-16H,3-5,7-9,11-13H2,1-2H3,(H,20,24,26)/t16-/m1/s1
InChIKeyKGJIQOSJCXSCCE-MRXNPFEDSA-N
XLogP0.90
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 95561244
1-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 56878865
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 70705203
1-[3-oxo-3-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]propyl]pyrimidine-2,4-dione
CID 86283997
1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 155494668
N-[[1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]piperidin-3-yl]methyl]-3-methylfuran-2-carboxamide
CID 131920487
1-[3-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 122258750
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95550385
2H-benzotriazol-5-yl-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879210
1-[3-oxo-3-[(3R)-3-pyridazin-3-yloxypiperidin-1-yl]propyl]pyrimidine-2,4-dione
CID 100638229
1-[3-oxo-3-(3-pyrimidin-4-yloxypiperidin-1-yl)propyl]pyrimidine-2,4-dione
CID 122160256

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 95550951) is 1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is CC(C)[C@H]1CN(C(=O)CCn2ccc(=O)[nH]c2=O)CCCN1CC1CC1.
What is the InChIKey of 1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The InChIKey is KGJIQOSJCXSCCE-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-14(2)16-13-23(9-3-8-22(16)12-15-4-5-15)18(25)7-11-21-10-6-17(24)20-19(21)26/h6,10,14-16H,3-5,7-9,11-13H2,1-2H3,(H,20,24,26)/t16-/m1/s1.
What are the key properties of 1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 362.47 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 95550951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).