6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C18H22N4O2 — CID 11313397

IUPAC6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C18H22N4O2/c1-3-9-21-15-11-14(12-5-7-13(19)8-6-12)20-16(15)17(23)22(10-4-2)18(21)24/h5-8,11,20H,3-4,9-10,19H2,1-2H3
InChIKeyRMSSXSBXRYYMDR-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.56
Rot. Bonds5

About 6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11313397) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11313397
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(N)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C18H22N4O2/c1-3-9-21-15-11-14(12-5-7-13(19)8-6-12)20-16(15)17(23)22(10-4-2)18(21)24/h5-8,11,20H,3-4,9-10,19H2,1-2H3
InChIKeyRMSSXSBXRYYMDR-UHFFFAOYSA-N
XLogP2.56
TPSA85.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Rhetsinine
CID 99652
3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 154641364
3-{2-[4-(2-Chloro-phenyl)-piperazin-1-yl]-ethyl}-1,5-dihydro-pyrimido[5,4-b]indole-2,4-dione
CID 15054191
1-(2-methyl-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 7117510
N-(2-carbamoylphenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 44143520
6-(2-Chloro-phenyl)-3-{2-[4-(2-chloro-phenyl)-piperazin-1-yl]-ethyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11420321
3-Amino-8-methyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 910570
1-(4-ethylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 7117512
1-[(5-methyl-1H-indol-2-yl)carbonyl]piperidine-4-carboxamide
CID 7326182
8-methyl-3-[3-(morpholin-4-yl)propyl]-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
CID 658903
3-amino-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione
CID 814544
N-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 10153029

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11313397) is 6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CCCn1c(=O)c2[nH]c(-c3ccc(N)cc3)cc2n(CCC)c1=O.
What is the InChIKey of 6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is RMSSXSBXRYYMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-9-21-15-11-14(12-5-7-13(19)8-6-12)20-16(15)17(23)22(10-4-2)18(21)24/h5-8,11,20H,3-4,9-10,19H2,1-2H3.
What are the key properties of 6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 326.40 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11313397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).