2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one

C16H22N6O2 — CID 136998462

IUPAC2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCn1cccc1CCC(=O)N1CCN(c2cc(=O)[nH]c(N)n2)CC1
InChIInChI=1S/C16H22N6O2/c1-20-6-2-3-12(20)4-5-15(24)22-9-7-21(8-10-22)13-11-14(23)19-16(17)18-13/h2-3,6,11H,4-5,7-10H2,1H3,(H3,17,18,19,23)
InChIKeyPLTBSAJTTBLQJL-UHFFFAOYSA-N
MW330.39 g/mol
LogP-0.03
Rot. Bonds4

About 2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one

2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136998462) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID136998462
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCn1cccc1CCC(=O)N1CCN(c2cc(=O)[nH]c(N)n2)CC1
InChIInChI=1S/C16H22N6O2/c1-20-6-2-3-12(20)4-5-15(24)22-9-7-21(8-10-22)13-11-14(23)19-16(17)18-13/h2-3,6,11H,4-5,7-10H2,1H3,(H3,17,18,19,23)
InChIKeyPLTBSAJTTBLQJL-UHFFFAOYSA-N
XLogP-0.03
TPSA100.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-[4-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136948059
3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 118789724
2-amino-4-[4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136662158
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(1-methylpyrrol-2-yl)propan-1-one
CID 110700701
ethyl 4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazine-1-carboxylate
CID 110700700
2-amino-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136665275
2-amino-4-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136662349
2-amino-4-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136988385
2-amino-4-[4-[2-hydroxy-3-(2-methylphenoxy)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136665303
2-amino-4-[4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136988391
2-amino-4-[4-(quinoline-4-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136664883
2-amino-4-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136776183

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one (CID 136998462) is 2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one is Cn1cccc1CCC(=O)N1CCN(c2cc(=O)[nH]c(N)n2)CC1.
What is the InChIKey of 2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is PLTBSAJTTBLQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-20-6-2-3-12(20)4-5-15(24)22-9-7-21(8-10-22)13-11-14(23)19-16(17)18-13/h2-3,6,11H,4-5,7-10H2,1H3,(H3,17,18,19,23).
What are the key properties of 2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one?
2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 330.39 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136998462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).