[[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium

C21H28N5O3+ — CID 144697394

IUPAC[[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium
SMILESCOCC1CN(c2cc(C(=[NH2+])c3cc(OC4(C)CC4)ccc3N)ncn2)CCO1
InChIInChI=1S/C21H27N5O3/c1-21(5-6-21)29-14-3-4-17(22)16(9-14)20(23)18-10-19(25-13-24-18)26-7-8-28-15(11-26)12-27-2/h3-4,9-10,13,15,23H,5-8,11-12,22H2,1-2H3/p+1
InChIKeyKJAMUIIGSBMCNI-UHFFFAOYSA-O
MW398.49 g/mol
LogP0.44
Rot. Bonds7

About [[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium

[[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium (PubChem CID 144697394) has the molecular formula C21H28N5O3+ and a molecular weight of 398.49 g/mol. Its IUPAC name is [[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium.

Molecular Properties

Compound Name[[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium
PubChem CID144697394
Molecular FormulaC21H28N5O3+
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name[[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium
SMILESCOCC1CN(c2cc(C(=[NH2+])c3cc(OC4(C)CC4)ccc3N)ncn2)CCO1
InChIInChI=1S/C21H27N5O3/c1-21(5-6-21)29-14-3-4-17(22)16(9-14)20(23)18-10-19(25-13-24-18)26-7-8-28-15(11-26)12-27-2/h3-4,9-10,13,15,23H,5-8,11-12,22H2,1-2H3/p+1
InChIKeyKJAMUIIGSBMCNI-UHFFFAOYSA-O
XLogP0.44
TPSA108.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414072
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 123483257
[(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium
CID 144697186
2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123660661
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123709189
2-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123882125
2-[6-[(3R)-4-(1-cyclopropylpropan-2-yl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414266
[4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 123253872
2-[6-[(2R)-2-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 130372406
4-(5-bromo-2-pyridinyl)-2-(methoxymethyl)morpholine
CID 71996193

Frequently Asked Questions

What is the IUPAC name of [[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium?
The IUPAC name of [[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium (CID 144697394) is [[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium.
What is the SMILES notation for [[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium?
The canonical SMILES for [[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium is COCC1CN(c2cc(C(=[NH2+])c3cc(OC4(C)CC4)ccc3N)ncn2)CCO1.
What is the InChIKey of [[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium?
The InChIKey is KJAMUIIGSBMCNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N5O3/c1-21(5-6-21)29-14-3-4-17(22)16(9-14)20(23)18-10-19(25-13-24-18)26-7-8-28-15(11-26)12-27-2/h3-4,9-10,13,15,23H,5-8,11-12,22H2,1-2H3/p+1.
What are the key properties of [[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium?
[[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium has a molecular weight of 398.49 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium is sourced from PubChem (CID 144697394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).