N'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine

C21H28N6O — CID 126446231

IUPACN'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCCn1c(CN(C)CCNc2cc([C@H]3CCOC3)ncn2)nc2ccccc21
InChIInChI=1S/C21H28N6O/c1-3-27-19-7-5-4-6-17(19)25-21(27)13-26(2)10-9-22-20-12-18(23-15-24-20)16-8-11-28-14-16/h4-7,12,15-16H,3,8-11,13-14H2,1-2H3,(H,22,23,24)/t16-/m0/s1
InChIKeyMIFZTPLWEUENBY-INIZCTEOSA-N
MW380.50 g/mol
LogP2.89
Rot. Bonds8

About N'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine

N'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 126446231) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is N'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID126446231
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC NameN'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCCn1c(CN(C)CCNc2cc([C@H]3CCOC3)ncn2)nc2ccccc21
InChIInChI=1S/C21H28N6O/c1-3-27-19-7-5-4-6-17(19)25-21(27)13-26(2)10-9-22-20-12-18(23-15-24-20)16-8-11-28-14-16/h4-7,12,15-16H,3,8-11,13-14H2,1-2H3,(H,22,23,24)/t16-/m0/s1
InChIKeyMIFZTPLWEUENBY-INIZCTEOSA-N
XLogP2.89
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N'-[(3-cyclopropylimidazol-4-yl)methyl]-N'-methyl-N-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
CID 125177015
N-[2-(2-methylphenyl)ethyl]-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 126453717
3,5-dimethyl-2-[[methyl-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one
CID 125160132
5-methoxy-2-[[methyl-[2-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethyl]amino]methyl]-1H-pyridin-4-one
CID 118766397
6-[(3S)-oxolan-3-yl]-N-(3-phenylpropyl)pyrimidin-4-amine
CID 126447609
2-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethanol
CID 126848755
N-[2-(2-ethoxyphenyl)ethyl]-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 126431410
N,2,4-trimethyl-N-[2-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 119067014
N-methyl-N-[2-[[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-1H-indole-5-carboxamide
CID 126440751
N'-[6-(oxolan-3-yl)pyrimidin-4-yl]propane-1,3-diamine
CID 126848768
N-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine
CID 119065142
4-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]butanoic acid
CID 118770776

Frequently Asked Questions

What is the IUPAC name of N'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of N'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine (CID 126446231) is N'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine is CCn1c(CN(C)CCNc2cc([C@H]3CCOC3)ncn2)nc2ccccc21.
What is the InChIKey of N'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is MIFZTPLWEUENBY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N6O/c1-3-27-19-7-5-4-6-17(19)25-21(27)13-26(2)10-9-22-20-12-18(23-15-24-20)16-8-11-28-14-16/h4-7,12,15-16H,3,8-11,13-14H2,1-2H3,(H,22,23,24)/t16-/m0/s1.
What are the key properties of N'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
N'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 380.50 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-ethylbenzimidazol-2-yl)methyl]-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 126446231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).