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

C16H21N5O — CID 126452694

IUPACN-(3-methyl-4-pyridinyl)-N'-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCc1cnccc1NCCNc1cc([C@H]2CCOC2)ncn1
InChIInChI=1S/C16H21N5O/c1-12-9-17-4-2-14(12)18-5-6-19-16-8-15(20-11-21-16)13-3-7-22-10-13/h2,4,8-9,11,13H,3,5-7,10H2,1H3,(H,17,18)(H,19,20,21)/t13-/m0/s1
InChIKeyBVCAFQWVNMYQLF-ZDUSSCGKSA-N
MW299.38 g/mol
LogP2.21
Rot. Bonds6

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

N-(3-methyl-4-pyridinyl)-N'-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 126452694) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N-(3-methyl-4-pyridinyl)-N'-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-methyl-4-pyridinyl)-N'-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID126452694
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN-(3-methyl-4-pyridinyl)-N'-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine
SMILESCc1cnccc1NCCNc1cc([C@H]2CCOC2)ncn1
InChIInChI=1S/C16H21N5O/c1-12-9-17-4-2-14(12)18-5-6-19-16-8-15(20-11-21-16)13-3-7-22-10-13/h2,4,8-9,11,13H,3,5-7,10H2,1H3,(H,17,18)(H,19,20,21)/t13-/m0/s1
InChIKeyBVCAFQWVNMYQLF-ZDUSSCGKSA-N
XLogP2.21
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 10802
CID 10802
CID 10803
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CID 72793043
CID 72793043
CID 16739951
CID 16739951
CID 16750331
CID 16750331
CID 117685509
CID 117685509
CID 138501427
CID 138501427
CID 662450
CID 662450
CID 72712368
CID 72712368
CID 76328134
CID 76328134
CID 110255911
CID 110255911

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-pyridinyl)-N'-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of N-(3-methyl-4-pyridinyl)-N'-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine (CID 126452694) is N-(3-methyl-4-pyridinyl)-N'-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N-(3-methyl-4-pyridinyl)-N'-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N-(3-methyl-4-pyridinyl)-N'-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine is Cc1cnccc1NCCNc1cc([C@H]2CCOC2)ncn1.
What is the InChIKey of N-(3-methyl-4-pyridinyl)-N'-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is BVCAFQWVNMYQLF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O/c1-12-9-17-4-2-14(12)18-5-6-19-16-8-15(20-11-21-16)13-3-7-22-10-13/h2,4,8-9,11,13H,3,5-7,10H2,1H3,(H,17,18)(H,19,20,21)/t13-/m0/s1.
What are the key properties of N-(3-methyl-4-pyridinyl)-N'-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine?
N-(3-methyl-4-pyridinyl)-N'-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 299.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-pyridinyl)-N'-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 126452694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).