5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine

C20H21N7O — CID 142350293

IUPAC5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)nc1)c1c(N)ncnc1NC1CCNC1
InChIInChI=1S/C20H21N7O/c21-18(13-6-7-16(24-10-13)28-15-4-2-1-3-5-15)17-19(22)25-12-26-20(17)27-14-8-9-23-11-14/h1-7,10,12,14,21,23H,8-9,11H2,(H3,22,25,26,27)/b21-18+
InChIKeyNSKCEOPIYHQNFD-DYTRJAOYSA-N
MW375.44 g/mol
LogP2.44
Rot. Bonds6

About 5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine

5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine (PubChem CID 142350293) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
PubChem CID142350293
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)nc1)c1c(N)ncnc1NC1CCNC1
InChIInChI=1S/C20H21N7O/c21-18(13-6-7-16(24-10-13)28-15-4-2-1-3-5-15)17-19(22)25-12-26-20(17)27-14-8-9-23-11-14/h1-7,10,12,14,21,23H,8-9,11H2,(H3,22,25,26,27)/b21-18+
InChIKeyNSKCEOPIYHQNFD-DYTRJAOYSA-N
XLogP2.44
TPSA121.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 167480001
5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 166938112
1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 139514640
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973
4-N-[1-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane;1,2-xylene
CID 167480038
2-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptane;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
CID 178016274
4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 155578351

Frequently Asked Questions

What is the IUPAC name of 5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
The IUPAC name of 5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine (CID 142350293) is 5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
The canonical SMILES for 5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine is [H]/N=C(\c1ccc(Oc2ccccc2)nc1)c1c(N)ncnc1NC1CCNC1.
What is the InChIKey of 5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
The InChIKey is NSKCEOPIYHQNFD-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c21-18(13-6-7-16(24-10-13)28-15-4-2-1-3-5-15)17-19(22)25-12-26-20(17)27-14-8-9-23-11-14/h1-7,10,12,14,21,23H,8-9,11H2,(H3,22,25,26,27)/b21-18+.
What are the key properties of 5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine has a molecular weight of 375.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 142350293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).