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

C18H26N6O — CID 125177015

IUPACN'-[(3-cyclopropylimidazol-4-yl)methyl]-N'-methyl-N-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCN(CCNc1cc([C@@H]2CCOC2)ncn1)Cc1cncn1C1CC1
InChIInChI=1S/C18H26N6O/c1-23(10-16-9-19-13-24(16)15-2-3-15)6-5-20-18-8-17(21-12-22-18)14-4-7-25-11-14/h8-9,12-15H,2-7,10-11H2,1H3,(H,20,21,22)/t14-/m1/s1
InChIKeyROLCXMHEGYMKGP-CQSZACIVSA-N
MW342.45 g/mol
LogP2.06
Rot. Bonds8

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

N'-[(3-cyclopropylimidazol-4-yl)methyl]-N'-methyl-N-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 125177015) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is N'-[(3-cyclopropylimidazol-4-yl)methyl]-N'-methyl-N-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-cyclopropylimidazol-4-yl)methyl]-N'-methyl-N-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID125177015
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC NameN'-[(3-cyclopropylimidazol-4-yl)methyl]-N'-methyl-N-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCN(CCNc1cc([C@@H]2CCOC2)ncn1)Cc1cncn1C1CC1
InChIInChI=1S/C18H26N6O/c1-23(10-16-9-19-13-24(16)15-2-3-15)6-5-20-18-8-17(21-12-22-18)14-4-7-25-11-14/h8-9,12-15H,2-7,10-11H2,1H3,(H,20,21,22)/t14-/m1/s1
InChIKeyROLCXMHEGYMKGP-CQSZACIVSA-N
XLogP2.06
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-cyclopropylimidazol-4-yl)methyl]-N'-methyl-N-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of N'-[(3-cyclopropylimidazol-4-yl)methyl]-N'-methyl-N-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine (CID 125177015) is N'-[(3-cyclopropylimidazol-4-yl)methyl]-N'-methyl-N-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(3-cyclopropylimidazol-4-yl)methyl]-N'-methyl-N-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[(3-cyclopropylimidazol-4-yl)methyl]-N'-methyl-N-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine is CN(CCNc1cc([C@@H]2CCOC2)ncn1)Cc1cncn1C1CC1.
What is the InChIKey of N'-[(3-cyclopropylimidazol-4-yl)methyl]-N'-methyl-N-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is ROLCXMHEGYMKGP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26N6O/c1-23(10-16-9-19-13-24(16)15-2-3-15)6-5-20-18-8-17(21-12-22-18)14-4-7-25-11-14/h8-9,12-15H,2-7,10-11H2,1H3,(H,20,21,22)/t14-/m1/s1.
What are the key properties of N'-[(3-cyclopropylimidazol-4-yl)methyl]-N'-methyl-N-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
N'-[(3-cyclopropylimidazol-4-yl)methyl]-N'-methyl-N-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 342.45 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-cyclopropylimidazol-4-yl)methyl]-N'-methyl-N-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 125177015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).