2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one

C11H11N3O2 — CID 137178461

IUPAC2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(NC(O)=C2C=CC=C2)n1
InChIInChI=1S/C11H11N3O2/c1-7-6-9(15)13-11(12-7)14-10(16)8-4-2-3-5-8/h2-6,16H,1H3,(H2,12,13,14,15)
InChIKeyHTLPACVRAQISRD-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.39
Rot. Bonds2

About 2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one

2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137178461) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one
PubChem CID137178461
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(NC(O)=C2C=CC=C2)n1
InChIInChI=1S/C11H11N3O2/c1-7-6-9(15)13-11(12-7)14-10(16)8-4-2-3-5-8/h2-6,16H,1H3,(H2,12,13,14,15)
InChIKeyHTLPACVRAQISRD-UHFFFAOYSA-N
XLogP1.39
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)thiourea
CID 135981087
2-chloro-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)acetamide
CID 135511505
ethane;4-methyl-2-(methylamino)-1H-pyrimidin-6-one
CID 145166699
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
CID 135468165
2-(ethylamino)-4-methyl-1H-pyrimidin-6-one
CID 135840406
N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)nitrous amide
CID 137229327
[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]urea
CID 137232321
2-benzyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135417572
4-methyl-2-[(2Z)-2-(3-oxobutan-2-ylidene)hydrazinyl]-1H-pyrimidin-6-one
CID 135460315
2-[2-(dimethylamino)ethylamino]-4-methyl-1H-pyrimidin-6-one
CID 135462793
1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136636053
4-methyl-2-(pyrimidin-2-ylamino)-1H-pyrimidin-6-one
CID 137003975

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one (CID 137178461) is 2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(NC(O)=C2C=CC=C2)n1.
What is the InChIKey of 2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is HTLPACVRAQISRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-6-9(15)13-11(12-7)14-10(16)8-4-2-3-5-8/h2-6,16H,1H3,(H2,12,13,14,15).
What are the key properties of 2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one?
2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 217.23 g/mol, XLogP of 1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137178461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).