About (2S)-N-[4-[[4-chloro-6-(dimethylamino)-5-(hydroxymethyl)pyrimidin-2-yl]methyl]phenyl]-3,4-dihydro-2H-chromene-2-carboxamide
(2S)-N-[4-[[4-chloro-6-(dimethylamino)-5-(hydroxymethyl)pyrimidin-2-yl]methyl]phenyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 59622995) has the molecular formula C24H25ClN4O3
and a molecular weight of 452.94 g/mol. Its IUPAC name is (2S)-N-[4-[[4-chloro-6-(dimethylamino)-5-(hydroxymethyl)pyrimidin-2-yl]methyl]phenyl]-3,4-dihydro-2H-chromene-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-N-[4-[[4-chloro-6-(dimethylamino)-5-(hydroxymethyl)pyrimidin-2-yl]methyl]phenyl]-3,4-dihydro-2H-chromene-2-carboxamide |
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| PubChem CID | 59622995 |
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| Molecular Formula | C24H25ClN4O3 |
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| Molecular Weight | 452.94 g/mol |
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| Exact Mass | 452.16 |
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| IUPAC Name | (2S)-N-[4-[[4-chloro-6-(dimethylamino)-5-(hydroxymethyl)pyrimidin-2-yl]methyl]phenyl]-3,4-dihydro-2H-chromene-2-carboxamide |
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| SMILES | CN(C)c1nc(Cc2ccc(NC(=O)[C@@H]3CCc4ccccc4O3)cc2)nc(Cl)c1CO |
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| InChI | InChI=1S/C24H25ClN4O3/c1-29(2)23-18(14-30)22(25)27-21(28-23)13-15-7-10-17(11-8-15)26-24(31)20-12-9-16-5-3-4-6-19(16)32-20/h3-8,10-11,20,30H,9,12-14H2,1-2H3,(H,26,31)/t20-/m0/s1 |
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| InChIKey | VBUPQDFKBLIYPV-FQEVSTJZSA-N |
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| XLogP | 3.61 |
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| TPSA | 87.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 452.94 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-[4-[[4-chloro-6-(dimethylamino)-5-(hydroxymethyl)pyrimidin-2-yl]methyl]phenyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2S)-N-[4-[[4-chloro-6-(dimethylamino)-5-(hydroxymethyl)pyrimidin-2-yl]methyl]phenyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 59622995) is (2S)-N-[4-[[4-chloro-6-(dimethylamino)-5-(hydroxymethyl)pyrimidin-2-yl]methyl]phenyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[[4-chloro-6-(dimethylamino)-5-(hydroxymethyl)pyrimidin-2-yl]methyl]phenyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[[4-chloro-6-(dimethylamino)-5-(hydroxymethyl)pyrimidin-2-yl]methyl]phenyl]-3,4-dihydro-2H-chromene-2-carboxamide is CN(C)c1nc(Cc2ccc(NC(=O)[C@@H]3CCc4ccccc4O3)cc2)nc(Cl)c1CO.
What is the InChIKey of (2S)-N-[4-[[4-chloro-6-(dimethylamino)-5-(hydroxymethyl)pyrimidin-2-yl]methyl]phenyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is VBUPQDFKBLIYPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-29(2)23-18(14-30)22(25)27-21(28-23)13-15-7-10-17(11-8-15)26-24(31)20-12-9-16-5-3-4-6-19(16)32-20/h3-8,10-11,20,30H,9,12-14H2,1-2H3,(H,26,31)/t20-/m0/s1.
What are the key properties of (2S)-N-[4-[[4-chloro-6-(dimethylamino)-5-(hydroxymethyl)pyrimidin-2-yl]methyl]phenyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2S)-N-[4-[[4-chloro-6-(dimethylamino)-5-(hydroxymethyl)pyrimidin-2-yl]methyl]phenyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 452.94 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[4-chloro-6-(dimethylamino)-5-(hydroxymethyl)pyrimidin-2-yl]methyl]phenyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 59622995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).