N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide

C19H19ClN4O3 — CID 97303623

IUPACN-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide
SMILESCn1c(=O)[nH]c(N)c(NC(=O)C[C@@]2(Cl)C=CC(c3ccccc3)=CC2)c1=O
InChIInChI=1S/C19H19ClN4O3/c1-24-17(26)15(16(21)23-18(24)27)22-14(25)11-19(20)9-7-13(8-10-19)12-5-3-2-4-6-12/h2-9H,10-11,21H2,1H3,(H,22,25)(H,23,27)/t19-/m1/s1
InChIKeyZRSYMVKVZPOJEL-LJQANCHMSA-N
MW386.84 g/mol
LogP2.01
Rot. Bonds4

About N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide

N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide (PubChem CID 97303623) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide
PubChem CID97303623
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC NameN-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide
SMILESCn1c(=O)[nH]c(N)c(NC(=O)C[C@@]2(Cl)C=CC(c3ccccc3)=CC2)c1=O
InChIInChI=1S/C19H19ClN4O3/c1-24-17(26)15(16(21)23-18(24)27)22-14(25)11-19(20)9-7-13(8-10-19)12-5-3-2-4-6-12/h2-9H,10-11,21H2,1H3,(H,22,25)(H,23,27)/t19-/m1/s1
InChIKeyZRSYMVKVZPOJEL-LJQANCHMSA-N
XLogP2.01
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991718
N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 45118928
4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane
CID 69438245
ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 154480579
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene
CID 175021722
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
1-[1-(4-chloro-3-oxo-1H-pyrazol-2-yl)-4-phenylcyclohexa-2,4-dien-1-yl]-N-cyanocyclopropane-1-carboxamide
CID 175540541
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)methanol
CID 170991611
5-methyl-3-phenyl-7H-[1,2]oxazolo[3,4-d]pyrimidine-4,6-dione
CID 137126327
CID 172735714
CID 172735714

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide?
The IUPAC name of N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide (CID 97303623) is N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide.
What is the SMILES notation for N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide?
The canonical SMILES for N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide is Cn1c(=O)[nH]c(N)c(NC(=O)C[C@@]2(Cl)C=CC(c3ccccc3)=CC2)c1=O.
What is the InChIKey of N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide?
The InChIKey is ZRSYMVKVZPOJEL-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-24-17(26)15(16(21)23-18(24)27)22-14(25)11-19(20)9-7-13(8-10-19)12-5-3-2-4-6-12/h2-9H,10-11,21H2,1H3,(H,22,25)(H,23,27)/t19-/m1/s1.
What are the key properties of N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide?
N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide has a molecular weight of 386.84 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide is sourced from PubChem (CID 97303623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).