4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine

C20H21ClN6 — CID 138659597

IUPAC4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine
SMILES[H]/N=C(\C)c1c(N)ncnc1NCC1=Cc2cccc(Cl)c2C(=C)N1C1CC1
InChIInChI=1S/C20H21ClN6/c1-11(22)17-19(23)25-10-26-20(17)24-9-15-8-13-4-3-5-16(21)18(13)12(2)27(15)14-6-7-14/h3-5,8,10,14,22H,2,6-7,9H2,1H3,(H3,23,24,25,26)/b22-11+
InChIKeyNVUALUDSLLSQBQ-SSDVNMTOSA-N
MW380.88 g/mol
LogP4.00
Rot. Bonds5

About 4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine

4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine (PubChem CID 138659597) has the molecular formula C20H21ClN6 and a molecular weight of 380.88 g/mol. Its IUPAC name is 4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine
PubChem CID138659597
Molecular FormulaC20H21ClN6
Molecular Weight380.88 g/mol
Exact Mass380.15
IUPAC Name4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine
SMILES[H]/N=C(\C)c1c(N)ncnc1NCC1=Cc2cccc(Cl)c2C(=C)N1C1CC1
InChIInChI=1S/C20H21ClN6/c1-11(22)17-19(23)25-10-26-20(17)24-9-15-8-13-4-3-5-16(21)18(13)12(2)27(15)14-6-7-14/h3-5,8,10,14,22H,2,6-7,9H2,1H3,(H3,23,24,25,26)/b22-11+
InChIKeyNVUALUDSLLSQBQ-SSDVNMTOSA-N
XLogP4.00
TPSA90.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one;ethane
CID 144752622
5-(benzenecarboximidoyl)-4-N-[[2-(2-fluorophenyl)-8-methyl-1-methylideneisoquinolin-3-yl]methyl]pyrimidine-4,6-diamine
CID 138659210
5-(3-fluorobenzenecarboximidoyl)-4-N-[(8-fluoro-1-methylidene-2-propan-2-ylisoquinolin-3-yl)methyl]pyrimidine-4,6-diamine
CID 138659316
4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 146419144
4-N-cyclopentyl-5-ethanimidoylpyrimidine-4,6-diamine
CID 145120459
4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide
CID 143087704
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 126756112
5-ethanimidoyl-4-N-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrimidine-4,6-diamine
CID 143963947
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
CID 144620455
2-cyclopropyl-3-ethyl-8-fluoro-1-methylideneisoquinoline;2,4-diamino-N-methylpyrimidine-5-carboxamide
CID 144752579
2-[[[6-amino-5-(cyclopropanecarboximidoyl)pyrimidin-4-yl]amino]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
CID 143832673
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 126660696

Frequently Asked Questions

What is the IUPAC name of 4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine (CID 138659597) is 4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine is [H]/N=C(\C)c1c(N)ncnc1NCC1=Cc2cccc(Cl)c2C(=C)N1C1CC1.
What is the InChIKey of 4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine?
The InChIKey is NVUALUDSLLSQBQ-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H21ClN6/c1-11(22)17-19(23)25-10-26-20(17)24-9-15-8-13-4-3-5-16(21)18(13)12(2)27(15)14-6-7-14/h3-5,8,10,14,22H,2,6-7,9H2,1H3,(H3,23,24,25,26)/b22-11+.
What are the key properties of 4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine?
4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine has a molecular weight of 380.88 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(8-chloro-2-cyclopropyl-1-methylideneisoquinolin-3-yl)methyl]-5-ethanimidoylpyrimidine-4,6-diamine is sourced from PubChem (CID 138659597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).