(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one

C22H21N5O4 — CID 135862848

IUPAC(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one
SMILESCOc1cc(Cc2cnc(/N=C3\C(=O)Nc4ccccc43)nc2N)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4/c1-29-16-9-12(10-17(30-2)19(16)31-3)8-13-11-24-22(27-20(13)23)26-18-14-6-4-5-7-15(14)25-21(18)28/h4-7,9-11H,8H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeySRCBLTVFKZIGIV-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.75
Rot. Bonds6

About (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one (PubChem CID 135862848) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one
PubChem CID135862848
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one
SMILESCOc1cc(Cc2cnc(/N=C3\C(=O)Nc4ccccc43)nc2N)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4/c1-29-16-9-12(10-17(30-2)19(16)31-3)8-13-11-24-22(27-20(13)23)26-18-14-6-4-5-7-15(14)25-21(18)28/h4-7,9-11H,8H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeySRCBLTVFKZIGIV-UHFFFAOYSA-N
XLogP2.75
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one with MolForge

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Related Compounds

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(dibenzylamino)methyl]indol-2-one
CID 15954192
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-(diethylaminomethyl)indol-2-one
CID 15954194
3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-2-one
CID 73205454
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one
CID 15954215
2-N-benzyl-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 23452352
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one
CID 15954200
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-2-one
CID 11820726
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(2-methylpiperidin-1-yl)methyl]indol-2-one
CID 15954203
(3Z)-3-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135674247
7-[4-[[(3E)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 6475072
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine
CID 14042005

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one?
The IUPAC name of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one (CID 135862848) is (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one is COc1cc(Cc2cnc(/N=C3\C(=O)Nc4ccccc43)nc2N)cc(OC)c1OC.
What is the InChIKey of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one?
The InChIKey is SRCBLTVFKZIGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-29-16-9-12(10-17(30-2)19(16)31-3)8-13-11-24-22(27-20(13)23)26-18-14-6-4-5-7-15(14)25-21(18)28/h4-7,9-11H,8H2,1-3H3,(H3,23,24,25,26,27,28).
What are the key properties of (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one?
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one has a molecular weight of 419.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1H-indol-2-one is sourced from PubChem (CID 135862848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).