2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid

C21H21N5O5 — CID 70321056

IUPAC2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc(N=CN)n1
InChIInChI=1S/C21H21N5O5/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)16-9-17(19(28)29)26-21(25-16)23-10-22/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29)(H2,22,23,25,26)/t15-/m0/s1
InChIKeyHMAVKOYYLYOMDN-HNNXBMFYSA-N
MW423.43 g/mol
LogP1.86
Rot. Bonds7

About 2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid

2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 70321056) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
PubChem CID70321056
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Name2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc(N=CN)n1
InChIInChI=1S/C21H21N5O5/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)16-9-17(19(28)29)26-21(25-16)23-10-22/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29)(H2,22,23,25,26)/t15-/m0/s1
InChIKeyHMAVKOYYLYOMDN-HNNXBMFYSA-N
XLogP1.86
TPSA156.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid (CID 70321056) is 2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc(N=CN)n1.
What is the InChIKey of 2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The InChIKey is HMAVKOYYLYOMDN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)16-9-17(19(28)29)26-21(25-16)23-10-22/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29)(H2,22,23,25,26)/t15-/m0/s1.
What are the key properties of 2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid?
2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 423.43 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylideneamino)-6-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 70321056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).