2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine

C20H21N7 — CID 161155439

IUPAC2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(NCc2ccc3nc[nH]c3c2)nc1NC1=NCC(C2CC2)=C1
InChIInChI=1S/C20H21N7/c1-12-8-22-20(23-9-13-2-5-16-17(6-13)25-11-24-16)27-19(12)26-18-7-15(10-21-18)14-3-4-14/h2,5-8,11,14H,3-4,9-10H2,1H3,(H,24,25)(H2,21,22,23,26,27)
InChIKeyUPFSJNOBVGOZNG-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.43
Rot. Bonds5

About 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine

2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine (PubChem CID 161155439) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine
PubChem CID161155439
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(NCc2ccc3nc[nH]c3c2)nc1NC1=NCC(C2CC2)=C1
InChIInChI=1S/C20H21N7/c1-12-8-22-20(23-9-13-2-5-16-17(6-13)25-11-24-16)27-19(12)26-18-7-15(10-21-18)14-3-4-14/h2,5-8,11,14H,3-4,9-10H2,1H3,(H,24,25)(H2,21,22,23,26,27)
InChIKeyUPFSJNOBVGOZNG-UHFFFAOYSA-N
XLogP3.43
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(3H-benzimidazol-5-ylmethyl)-3-methylpyridine-2,5-diamine
CID 115147966
N-(3H-benzimidazol-5-ylmethyl)-2-chloropyrimidin-4-amine
CID 88890559
4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine
CID 68622343
N'-(3H-benzimidazol-5-ylmethyl)-N-methylmethanediamine
CID 115226891
N-(3H-benzimidazol-5-ylmethyl)-3-ethyl-1,2,4-thiadiazol-5-amine
CID 126836079
4-N-(2,4-dimethylphenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
CID 80760884
N-(3H-benzimidazol-5-ylmethyl)pyrrolidin-3-amine
CID 115118875
(3H-benzimidazol-5-ylmethylamino)methanethiol
CID 115227972
2-N-[(1S)-1-(3H-benzimidazol-5-yl)ethyl]-4-N-[3-(cyclopropylmethyl)-2H-pyrrol-5-yl]pyrimidine-2,4-diamine
CID 147004839
N-[2-(3H-benzimidazol-5-yl)ethyl]-5-bromo-3-methylpyridin-2-amine
CID 115148660
4-[3H-benzimidazol-5-ylmethyl(methyl)amino]cyclohexan-1-one
CID 117039748
(3S)-N-(3H-benzimidazol-5-ylmethyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 126431332

Frequently Asked Questions

What is the IUPAC name of 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine (CID 161155439) is 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine is Cc1cnc(NCc2ccc3nc[nH]c3c2)nc1NC1=NCC(C2CC2)=C1.
What is the InChIKey of 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine?
The InChIKey is UPFSJNOBVGOZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7/c1-12-8-22-20(23-9-13-2-5-16-17(6-13)25-11-24-16)27-19(12)26-18-7-15(10-21-18)14-3-4-14/h2,5-8,11,14H,3-4,9-10H2,1H3,(H,24,25)(H2,21,22,23,26,27).
What are the key properties of 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine?
2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 359.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3H-benzimidazol-5-ylmethyl)-4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 161155439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).