N-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine

C20H21N9OS — CID 155440050

IUPACN-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine
SMILESCOc1ccccc1[C@H](C)SCNc1cc(-c2ccc(Nc3nn[nH]n3)nc2)ncn1
InChIInChI=1S/C20H21N9OS/c1-13(15-5-3-4-6-17(15)30-2)31-12-24-19-9-16(22-11-23-19)14-7-8-18(21-10-14)25-20-26-28-29-27-20/h3-11,13H,12H2,1-2H3,(H,22,23,24)(H2,21,25,26,27,28,29)/t13-/m0/s1
InChIKeyNMBWAAMNLCVZKW-ZDUSSCGKSA-N
MW435.52 g/mol
LogP3.67
Rot. Bonds9

About N-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine

N-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine (PubChem CID 155440050) has the molecular formula C20H21N9OS and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine
PubChem CID155440050
Molecular FormulaC20H21N9OS
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC NameN-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine
SMILESCOc1ccccc1[C@H](C)SCNc1cc(-c2ccc(Nc3nn[nH]n3)nc2)ncn1
InChIInChI=1S/C20H21N9OS/c1-13(15-5-3-4-6-17(15)30-2)31-12-24-19-9-16(22-11-23-19)14-7-8-18(21-10-14)25-20-26-28-29-27-20/h3-11,13H,12H2,1-2H3,(H,22,23,24)(H2,21,25,26,27,28,29)/t13-/m0/s1
InChIKeyNMBWAAMNLCVZKW-ZDUSSCGKSA-N
XLogP3.67
TPSA126.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 655783
2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 661041
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-pyridin-4-ylpyrimidin-4-amine
CID 11667189
[2-Methoxy-6-(3-methoxy-phenyl)-pyrimidin-4-yl]-(2-pyridin-3-yl-ethyl)-amine
CID 53317523
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-pyridin-3-ylpyrimidin-4-amine
CID 53325827
5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186181
6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine
CID 74767656
[5-(4-Methoxy-phenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-(2-pyridin-4-yl-ethyl)-amine
CID 649273
N-[(2-methoxyphenyl)methyl]-2-pyridin-3-ylpyrimidin-4-amine
CID 3232989
N-[(2-methoxyphenyl)methyl]-6-pyridin-3-ylpyrimidin-4-amine
CID 3233839
N-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylpyrimidin-4-amine
CID 3235154
5-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 3235448

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine?
The IUPAC name of N-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine (CID 155440050) is N-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for N-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for N-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine is COc1ccccc1[C@H](C)SCNc1cc(-c2ccc(Nc3nn[nH]n3)nc2)ncn1.
What is the InChIKey of N-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine?
The InChIKey is NMBWAAMNLCVZKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N9OS/c1-13(15-5-3-4-6-17(15)30-2)31-12-24-19-9-16(22-11-23-19)14-7-8-18(21-10-14)25-20-26-28-29-27-20/h3-11,13H,12H2,1-2H3,(H,22,23,24)(H2,21,25,26,27,28,29)/t13-/m0/s1.
What are the key properties of N-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine?
N-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine has a molecular weight of 435.52 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 155440050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).