N'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine

C16H24N6O — CID 125177377

IUPACN'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCc1[nH]cnc1CN(C)CCNc1cc([C@H]2CCOC2)ncn1
InChIInChI=1S/C16H24N6O/c1-12-15(20-10-18-12)8-22(2)5-4-17-16-7-14(19-11-21-16)13-3-6-23-9-13/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,18,20)(H,17,19,21)/t13-/m0/s1
InChIKeyPNOYMDXZNNJGOF-ZDUSSCGKSA-N
MW316.41 g/mol
LogP1.56
Rot. Bonds7

About N'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine

N'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 125177377) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is N'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID125177377
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC NameN'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCc1[nH]cnc1CN(C)CCNc1cc([C@H]2CCOC2)ncn1
InChIInChI=1S/C16H24N6O/c1-12-15(20-10-18-12)8-22(2)5-4-17-16-7-14(19-11-21-16)13-3-6-23-9-13/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,18,20)(H,17,19,21)/t13-/m0/s1
InChIKeyPNOYMDXZNNJGOF-ZDUSSCGKSA-N
XLogP1.56
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of N'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine (CID 125177377) is N'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine is Cc1[nH]cnc1CN(C)CCNc1cc([C@H]2CCOC2)ncn1.
What is the InChIKey of N'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is PNOYMDXZNNJGOF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N6O/c1-12-15(20-10-18-12)8-22(2)5-4-17-16-7-14(19-11-21-16)13-3-6-23-9-13/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,18,20)(H,17,19,21)/t13-/m0/s1.
What are the key properties of N'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
N'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 316.41 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 125177377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).