(2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid

C18H22N6O5 — CID 154236127

IUPAC(2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Oc2nc(C(N)=NO)ncc2NC[C@@H]2CCCN2C(=O)O)cc1
InChIInChI=1S/C18H22N6O5/c1-28-12-4-6-13(7-5-12)29-17-14(10-21-16(22-17)15(19)23-27)20-9-11-3-2-8-24(11)18(25)26/h4-7,10-11,20,27H,2-3,8-9H2,1H3,(H2,19,23)(H,25,26)/t11-/m0/s1
InChIKeyRTMVUBBYSPYUBR-NSHDSACASA-N
MW402.41 g/mol
LogP1.93
Rot. Bonds7

About (2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 154236127) has the molecular formula C18H22N6O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is (2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID154236127
Molecular FormulaC18H22N6O5
Molecular Weight402.41 g/mol
Exact Mass402.17
IUPAC Name(2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Oc2nc(C(N)=NO)ncc2NC[C@@H]2CCCN2C(=O)O)cc1
InChIInChI=1S/C18H22N6O5/c1-28-12-4-6-13(7-5-12)29-17-14(10-21-16(22-17)15(19)23-27)20-9-11-3-2-8-24(11)18(25)26/h4-7,10-11,20,27H,2-3,8-9H2,1H3,(H2,19,23)(H,25,26)/t11-/m0/s1
InChIKeyRTMVUBBYSPYUBR-NSHDSACASA-N
XLogP1.93
TPSA155.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67168680
tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67167390
2-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 140516562
tert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 76714062
tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 76714054
tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67195574
tert-butyl (2S)-2-[[[4-[4-(fluoromethyl)phenoxy]-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 58247415
tert-butyl (2S)-2-[[[2-pyridin-3-yl-4-[4-(pyridin-3-ylmethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 58247375
1-[2-[[(5-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]propan-1-one
CID 166977898
tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 58247499
(E)-3-[3-(4-methoxyphenoxy)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]phenyl]prop-2-enoic acid
CID 89237056
2-(4-methoxyphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid (CID 154236127) is (2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid is COc1ccc(Oc2nc(C(N)=NO)ncc2NC[C@@H]2CCCN2C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is RTMVUBBYSPYUBR-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N6O5/c1-28-12-4-6-13(7-5-12)29-17-14(10-21-16(22-17)15(19)23-27)20-9-11-3-2-8-24(11)18(25)26/h4-7,10-11,20,27H,2-3,8-9H2,1H3,(H2,19,23)(H,25,26)/t11-/m0/s1.
What are the key properties of (2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 402.41 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[2-(N'-hydroxycarbamimidoyl)-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154236127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).