N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide

C24H29N7O — CID 142035808

IUPACN-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide
SMILESCCCNC.C[C@H](Nc1nccc(-n2cnc3cc(NC=O)ccc32)n1)c1ccccc1
InChIInChI=1S/C20H18N6O.C4H11N/c1-14(15-5-3-2-4-6-15)24-20-21-10-9-19(25-20)26-12-22-17-11-16(23-13-27)7-8-18(17)26;1-3-4-5-2/h2-14H,1H3,(H,23,27)(H,21,24,25);5H,3-4H2,1-2H3/t14-;/m0./s1
InChIKeyPHAPDDTUGPDKTL-UQKRIMTDSA-N
MW431.54 g/mol
LogP4.17
Rot. Bonds8

About N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide

N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide (PubChem CID 142035808) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide.

Molecular Properties

Compound NameN-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide
PubChem CID142035808
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC NameN-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide
SMILESCCCNC.C[C@H](Nc1nccc(-n2cnc3cc(NC=O)ccc32)n1)c1ccccc1
InChIInChI=1S/C20H18N6O.C4H11N/c1-14(15-5-3-2-4-6-15)24-20-21-10-9-19(25-20)26-12-22-17-11-16(23-13-27)7-8-18(17)26;1-3-4-5-2/h2-14H,1H3,(H,23,27)(H,21,24,25);5H,3-4H2,1-2H3/t14-;/m0./s1
InChIKeyPHAPDDTUGPDKTL-UQKRIMTDSA-N
XLogP4.17
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide?
The IUPAC name of N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide (CID 142035808) is N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide.
What is the SMILES notation for N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide?
The canonical SMILES for N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide is CCCNC.C[C@H](Nc1nccc(-n2cnc3cc(NC=O)ccc32)n1)c1ccccc1.
What is the InChIKey of N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide?
The InChIKey is PHAPDDTUGPDKTL-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H18N6O.C4H11N/c1-14(15-5-3-2-4-6-15)24-20-21-10-9-19(25-20)26-12-22-17-11-16(23-13-27)7-8-18(17)26;1-3-4-5-2/h2-14H,1H3,(H,23,27)(H,21,24,25);5H,3-4H2,1-2H3/t14-;/m0./s1.
What are the key properties of N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide?
N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide has a molecular weight of 431.54 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylpropan-1-amine;N-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]formamide is sourced from PubChem (CID 142035808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).