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

C15H22N6O — CID 126427886

IUPACN'-(1H-imidazol-2-ylmethyl)-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCN(CCNc1cc([C@H]2CCOC2)ncn1)Cc1ncc[nH]1
InChIInChI=1S/C15H22N6O/c1-21(9-15-16-3-4-17-15)6-5-18-14-8-13(19-11-20-14)12-2-7-22-10-12/h3-4,8,11-12H,2,5-7,9-10H2,1H3,(H,16,17)(H,18,19,20)/t12-/m0/s1
InChIKeyYSROESKBDXVFOX-LBPRGKRZSA-N
MW302.38 g/mol
LogP1.25
Rot. Bonds7

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

N'-(1H-imidazol-2-ylmethyl)-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 126427886) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is N'-(1H-imidazol-2-ylmethyl)-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1H-imidazol-2-ylmethyl)-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID126427886
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC NameN'-(1H-imidazol-2-ylmethyl)-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCN(CCNc1cc([C@H]2CCOC2)ncn1)Cc1ncc[nH]1
InChIInChI=1S/C15H22N6O/c1-21(9-15-16-3-4-17-15)6-5-18-14-8-13(19-11-20-14)12-2-7-22-10-12/h3-4,8,11-12H,2,5-7,9-10H2,1H3,(H,16,17)(H,18,19,20)/t12-/m0/s1
InChIKeyYSROESKBDXVFOX-LBPRGKRZSA-N
XLogP1.25
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(1H-imidazol-2-ylmethyl)-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of N'-(1H-imidazol-2-ylmethyl)-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine (CID 126427886) is N'-(1H-imidazol-2-ylmethyl)-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-(1H-imidazol-2-ylmethyl)-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N'-(1H-imidazol-2-ylmethyl)-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine is CN(CCNc1cc([C@H]2CCOC2)ncn1)Cc1ncc[nH]1.
What is the InChIKey of N'-(1H-imidazol-2-ylmethyl)-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is YSROESKBDXVFOX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N6O/c1-21(9-15-16-3-4-17-15)6-5-18-14-8-13(19-11-20-14)12-2-7-22-10-12/h3-4,8,11-12H,2,5-7,9-10H2,1H3,(H,16,17)(H,18,19,20)/t12-/m0/s1.
What are the key properties of N'-(1H-imidazol-2-ylmethyl)-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
N'-(1H-imidazol-2-ylmethyl)-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 302.38 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-imidazol-2-ylmethyl)-N'-methyl-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 126427886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).