N'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine

C20H24N6O3 — CID 15550318

IUPACN'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine
SMILESCOc1cc(Nc2nccc(-c3ccc(NCCN)nc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H24N6O3/c1-27-16-10-14(11-17(28-2)19(16)29-3)25-20-23-8-6-15(26-20)13-4-5-18(24-12-13)22-9-7-21/h4-6,8,10-12H,7,9,21H2,1-3H3,(H,22,24)(H,23,25,26)
InChIKeyQNULKTUETCUJKC-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.68
Rot. Bonds9

About N'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine

N'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine (PubChem CID 15550318) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is N'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine
PubChem CID15550318
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC NameN'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine
SMILESCOc1cc(Nc2nccc(-c3ccc(NCCN)nc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H24N6O3/c1-27-16-10-14(11-17(28-2)19(16)29-3)25-20-23-8-6-15(26-20)13-4-5-18(24-12-13)22-9-7-21/h4-6,8,10-12H,7,9,21H2,1-3H3,(H,22,24)(H,23,25,26)
InChIKeyQNULKTUETCUJKC-UHFFFAOYSA-N
XLogP2.68
TPSA116.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine?
The IUPAC name of N'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine (CID 15550318) is N'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine?
The canonical SMILES for N'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine is COc1cc(Nc2nccc(-c3ccc(NCCN)nc3)n2)cc(OC)c1OC.
What is the InChIKey of N'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine?
The InChIKey is QNULKTUETCUJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-27-16-10-14(11-17(28-2)19(16)29-3)25-20-23-8-6-15(26-20)13-4-5-18(24-12-13)22-9-7-21/h4-6,8,10-12H,7,9,21H2,1-3H3,(H,22,24)(H,23,25,26).
What are the key properties of N'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine?
N'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine has a molecular weight of 396.45 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 15550318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).