2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine

C20H21ClN8 — CID 122178561

IUPAC2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C20H21ClN8/c1-2-29(10-13-5-6-14-19(18(13)21)24-11-23-14)20-22-8-7-16(26-20)25-17-9-15(27-28-17)12-3-4-12/h5-9,11-12H,2-4,10H2,1H3,(H,23,24)(H2,22,25,26,27,28)
InChIKeyLXAVLHJMLKIDME-UHFFFAOYSA-N
MW408.90 g/mol
LogP4.38
Rot. Bonds7

About 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine

2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 122178561) has the molecular formula C20H21ClN8 and a molecular weight of 408.90 g/mol. Its IUPAC name is 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine
PubChem CID122178561
Molecular FormulaC20H21ClN8
Molecular Weight408.90 g/mol
Exact Mass408.16
IUPAC Name2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C20H21ClN8/c1-2-29(10-13-5-6-14-19(18(13)21)24-11-23-14)20-22-8-7-16(26-20)25-17-9-15(27-28-17)12-3-4-12/h5-9,11-12H,2-4,10H2,1H3,(H,23,24)(H2,22,25,26,27,28)
InChIKeyLXAVLHJMLKIDME-UHFFFAOYSA-N
XLogP4.38
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.90
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine (CID 122178561) is 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine is CCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is LXAVLHJMLKIDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8/c1-2-29(10-13-5-6-14-19(18(13)21)24-11-23-14)20-22-8-7-16(26-20)25-17-9-15(27-28-17)12-3-4-12/h5-9,11-12H,2-4,10H2,1H3,(H,23,24)(H2,22,25,26,27,28).
What are the key properties of 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 408.90 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-chloro-1H-benzimidazol-5-yl)methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 122178561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).